4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C192H217F15N20O19 — CID 123964276

IUPAC4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(OCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3=O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCOCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/2C39H45F3N4O4.C38H41F3N4O4.C38H43F3N4O4.C38H43F3N4O3/c1-25(2)30-9-8-27(4)34(19-30)35-20-36(50-12-6-7-37(47)48)28(5)17-31(35)24-46(23-29-15-26(3)16-32(18-29)39(40,41)42)38-43-21-33(22-44-38)45-10-13-49-14-11-45;1-26(2)30-9-8-28(4)36(21-30)35-11-10-34(50-14-6-5-7-37(47)48)20-31(35)25-46(24-29-17-27(3)18-32(19-29)39(40,41)42)38-43-22-33(23-44-38)45-12-15-49-16-13-45;1-24(2)28-10-9-26(4)34(19-28)33-12-11-31(45-13-5-7-35(45)46)18-29(33)23-44(22-27-15-25(3)16-30(17-27)38(39,40)41)37-42-20-32(21-43-37)49-14-6-8-36(47)48;1-25(2)29-8-7-27(4)35(20-29)34-10-9-32(44-11-14-48-15-12-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)49-13-5-6-36(46)47;1-25(2)29-10-9-27(4)35(20-29)34-12-11-32(44-13-5-6-14-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)48-15-7-8-36(46)47/h8-9,15-22,25H,6-7,10-14,23-24H2,1-5H3,(H,47,48);8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3,(H,47,48);9-12,15-21,24H,5-8,13-14,22-23H2,1-4H3,(H,47,48);7-10,16-22,25H,5-6,11-15,23-24H2,1-4H3,(H,46,47);9-12,16-22,25H,5-8,13-15,23-24H2,1-4H3,(H,46,47)
InChIKeyGMUZGKUXNQSXSP-UHFFFAOYSA-N
MW3393.94 g/mol
LogP42.70
Rot. Bonds66

About 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 123964276) has the molecular formula C192H217F15N20O19 and a molecular weight of 3393.94 g/mol. Its IUPAC name is 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID123964276
Molecular FormulaC192H217F15N20O19
Molecular Weight3393.94 g/mol
Exact Mass3391.64
IUPAC Name4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(OCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3=O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCOCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/2C39H45F3N4O4.C38H41F3N4O4.C38H43F3N4O4.C38H43F3N4O3/c1-25(2)30-9-8-27(4)34(19-30)35-20-36(50-12-6-7-37(47)48)28(5)17-31(35)24-46(23-29-15-26(3)16-32(18-29)39(40,41)42)38-43-21-33(22-44-38)45-10-13-49-14-11-45;1-26(2)30-9-8-28(4)36(21-30)35-11-10-34(50-14-6-5-7-37(47)48)20-31(35)25-46(24-29-17-27(3)18-32(19-29)39(40,41)42)38-43-22-33(23-44-38)45-12-15-49-16-13-45;1-24(2)28-10-9-26(4)34(19-28)33-12-11-31(45-13-5-7-35(45)46)18-29(33)23-44(22-27-15-25(3)16-30(17-27)38(39,40)41)37-42-20-32(21-43-37)49-14-6-8-36(47)48;1-25(2)29-8-7-27(4)35(20-29)34-10-9-32(44-11-14-48-15-12-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)49-13-5-6-36(46)47;1-25(2)29-10-9-27(4)35(20-29)34-12-11-32(44-13-5-6-14-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)48-15-7-8-36(46)47/h8-9,15-22,25H,6-7,10-14,23-24H2,1-5H3,(H,47,48);8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3,(H,47,48);9-12,15-21,24H,5-8,13-14,22-23H2,1-4H3,(H,47,48);7-10,16-22,25H,5-6,11-15,23-24H2,1-4H3,(H,46,47);9-12,16-22,25H,5-8,13-15,23-24H2,1-4H3,(H,46,47)
InChIKeyGMUZGKUXNQSXSP-UHFFFAOYSA-N
XLogP42.70
TPSA438.71 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds66
Heavy Atoms246
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003393.94
LogP ≤ 542.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 123964276) is 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is Cc1cc(CN(Cc2cc(C)c(OCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3=O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCOCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is GMUZGKUXNQSXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H45F3N4O4.C38H41F3N4O4.C38H43F3N4O4.C38H43F3N4O3/c1-25(2)30-9-8-27(4)34(19-30)35-20-36(50-12-6-7-37(47)48)28(5)17-31(35)24-46(23-29-15-26(3)16-32(18-29)39(40,41)42)38-43-21-33(22-44-38)45-10-13-49-14-11-45;1-26(2)30-9-8-28(4)36(21-30)35-11-10-34(50-14-6-5-7-37(47)48)20-31(35)25-46(24-29-17-27(3)18-32(19-29)39(40,41)42)38-43-22-33(23-44-38)45-12-15-49-16-13-45;1-24(2)28-10-9-26(4)34(19-28)33-12-11-31(45-13-5-7-35(45)46)18-29(33)23-44(22-27-15-25(3)16-30(17-27)38(39,40)41)37-42-20-32(21-43-37)49-14-6-8-36(47)48;1-25(2)29-8-7-27(4)35(20-29)34-10-9-32(44-11-14-48-15-12-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)49-13-5-6-36(46)47;1-25(2)29-10-9-27(4)35(20-29)34-12-11-32(44-13-5-6-14-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)48-15-7-8-36(46)47/h8-9,15-22,25H,6-7,10-14,23-24H2,1-5H3,(H,47,48);8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3,(H,47,48);9-12,15-21,24H,5-8,13-14,22-23H2,1-4H3,(H,47,48);7-10,16-22,25H,5-6,11-15,23-24H2,1-4H3,(H,46,47);9-12,16-22,25H,5-8,13-15,23-24H2,1-4H3,(H,46,47).
What are the key properties of 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 3393.94 g/mol, XLogP of 42.70, 66 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 123964276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).