4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C111H119F9N10O11 — CID 123589873

IUPAC4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(O)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)c(OCc3ccccc3)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2ccc(C)cc2-c2nc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C42H44F3N3O4.C35H38F3N3O4.C34H37F3N4O3/c1-27(2)33-14-13-29(4)37(20-33)38-21-39(52-26-31-10-7-6-8-11-31)30(5)18-34(38)25-48(24-32-16-28(3)17-35(19-32)42(43,44)45)41-46-22-36(23-47-41)51-15-9-12-40(49)50;1-21(2)26-9-8-23(4)30(15-26)31-16-32(42)24(5)13-27(31)20-41(19-25-11-22(3)12-28(14-25)35(36,37)38)34-39-17-29(18-40-34)45-10-6-7-33(43)44;1-21(2)30-11-9-24(5)32(40-30)29-15-22(3)8-10-26(29)20-41(19-25-13-23(4)14-27(16-25)34(35,36)37)33-38-17-28(18-39-33)44-12-6-7-31(42)43/h6-8,10-11,13-14,16-23,27H,9,12,15,24-26H2,1-5H3,(H,49,50);8-9,11-18,21,42H,6-7,10,19-20H2,1-5H3,(H,43,44);8-11,13-18,21H,6-7,12,19-20H2,1-5H3,(H,42,43)
InChIKeyIHZBNKKNFKKYLP-UHFFFAOYSA-N
MW1940.21 g/mol
LogP26.66
Rot. Bonds39

About 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 123589873) has the molecular formula C111H119F9N10O11 and a molecular weight of 1940.21 g/mol. Its IUPAC name is 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID123589873
Molecular FormulaC111H119F9N10O11
Molecular Weight1940.21 g/mol
Exact Mass1938.89
IUPAC Name4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(O)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)c(OCc3ccccc3)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2ccc(C)cc2-c2nc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C42H44F3N3O4.C35H38F3N3O4.C34H37F3N4O3/c1-27(2)33-14-13-29(4)37(20-33)38-21-39(52-26-31-10-7-6-8-11-31)30(5)18-34(38)25-48(24-32-16-28(3)17-35(19-32)42(43,44)45)41-46-22-36(23-47-41)51-15-9-12-40(49)50;1-21(2)26-9-8-23(4)30(15-26)31-16-32(42)24(5)13-27(31)20-41(19-25-11-22(3)12-28(14-25)35(36,37)38)34-39-17-29(18-40-34)45-10-6-7-33(43)44;1-21(2)30-11-9-24(5)32(40-30)29-15-22(3)8-10-26(29)20-41(19-25-13-23(4)14-27(16-25)34(35,36)37)33-38-17-28(18-39-33)44-12-6-7-31(42)43/h6-8,10-11,13-14,16-23,27H,9,12,15,24-26H2,1-5H3,(H,49,50);8-9,11-18,21,42H,6-7,10,19-20H2,1-5H3,(H,43,44);8-11,13-18,21H,6-7,12,19-20H2,1-5H3,(H,42,43)
InChIKeyIHZBNKKNFKKYLP-UHFFFAOYSA-N
XLogP26.66
TPSA269.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.21
LogP ≤ 526.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Related Compounds

(3R,4R)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681077
(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681086
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 16678134
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-ylpyridin-2-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641319
4-(2-{(3-Cyano-5-trifluoromethyl-benzyl)-[2-(6-isopropyl-3-methoxy-pyridin-2-yl)-4,5-dimethoxy-benzyl]-amino}-pyrimidin-5-yloxy)-butyric acid
CID 23641323
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641325
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641327
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641378
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641380
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641382
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641383
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641429

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 123589873) is 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is Cc1cc(CN(Cc2cc(C)c(O)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)c(OCc3ccccc3)cc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2ccc(C)cc2-c2nc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is IHZBNKKNFKKYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N3O4.C35H38F3N3O4.C34H37F3N4O3/c1-27(2)33-14-13-29(4)37(20-33)38-21-39(52-26-31-10-7-6-8-11-31)30(5)18-34(38)25-48(24-32-16-28(3)17-35(19-32)42(43,44)45)41-46-22-36(23-47-41)51-15-9-12-40(49)50;1-21(2)26-9-8-23(4)30(15-26)31-16-32(42)24(5)13-27(31)20-41(19-25-11-22(3)12-28(14-25)35(36,37)38)34-39-17-29(18-40-34)45-10-6-7-33(43)44;1-21(2)30-11-9-24(5)32(40-30)29-15-22(3)8-10-26(29)20-41(19-25-13-23(4)14-27(16-25)34(35,36)37)33-38-17-28(18-39-33)44-12-6-7-31(42)43/h6-8,10-11,13-14,16-23,27H,9,12,15,24-26H2,1-5H3,(H,49,50);8-9,11-18,21,42H,6-7,10,19-20H2,1-5H3,(H,43,44);8-11,13-18,21H,6-7,12,19-20H2,1-5H3,(H,42,43).
What are the key properties of 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 1940.21 g/mol, XLogP of 26.66, 39 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 123589873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).