4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C71H78F7N7O7 — CID 123808451

IUPAC4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCOc1ccc(C(C)C)nc1-c1cc(C)c(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)c(F)cc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N4O4.C35H37F4N3O3/c1-7-46-32-11-10-31(22(2)3)42-34(32)30-16-25(6)24(5)15-27(30)21-43(20-26-13-23(4)14-28(17-26)36(37,38)39)35-40-18-29(19-41-35)47-12-8-9-33(44)45;1-21(2)30-16-31(24(5)14-32(30)36)29-9-8-22(3)12-26(29)20-42(19-25-11-23(4)13-27(15-25)35(37,38)39)34-40-17-28(18-41-34)45-10-6-7-33(43)44/h10-11,13-19,22H,7-9,12,20-21H2,1-6H3,(H,44,45);8-9,11-18,21H,6-7,10,19-20H2,1-5H3,(H,43,44)
InChIKeyXRCKLPILNWHJDS-UHFFFAOYSA-N
MW1274.43 g/mol
LogP17.26
Rot. Bonds26

About 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 123808451) has the molecular formula C71H78F7N7O7 and a molecular weight of 1274.43 g/mol. Its IUPAC name is 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID123808451
Molecular FormulaC71H78F7N7O7
Molecular Weight1274.43 g/mol
Exact Mass1273.59
IUPAC Name4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCOc1ccc(C(C)C)nc1-c1cc(C)c(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)c(F)cc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N4O4.C35H37F4N3O3/c1-7-46-32-11-10-31(22(2)3)42-34(32)30-16-25(6)24(5)15-27(30)21-43(20-26-13-23(4)14-28(17-26)36(37,38)39)35-40-18-29(19-41-35)47-12-8-9-33(44)45;1-21(2)30-16-31(24(5)14-32(30)36)29-9-8-22(3)12-26(29)20-42(19-25-11-23(4)13-27(15-25)35(37,38)39)34-40-17-28(18-41-34)45-10-6-7-33(43)44/h10-11,13-19,22H,7-9,12,20-21H2,1-6H3,(H,44,45);8-9,11-18,21H,6-7,10,19-20H2,1-5H3,(H,43,44)
InChIKeyXRCKLPILNWHJDS-UHFFFAOYSA-N
XLogP17.26
TPSA173.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.43
LogP ≤ 517.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]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-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681075
(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-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681084
(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
(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681107
(3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681108
(1R,2S)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118681757
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 123808451) is 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1ccc(C(C)C)nc1-c1cc(C)c(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)c(F)cc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is XRCKLPILNWHJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N4O4.C35H37F4N3O3/c1-7-46-32-11-10-31(22(2)3)42-34(32)30-16-25(6)24(5)15-27(30)21-43(20-26-13-23(4)14-28(17-26)36(37,38)39)35-40-18-29(19-41-35)47-12-8-9-33(44)45;1-21(2)30-16-31(24(5)14-32(30)36)29-9-8-22(3)12-26(29)20-42(19-25-11-23(4)13-27(15-25)35(37,38)39)34-40-17-28(18-41-34)45-10-6-7-33(43)44/h10-11,13-19,22H,7-9,12,20-21H2,1-6H3,(H,44,45);8-9,11-18,21H,6-7,10,19-20H2,1-5H3,(H,43,44).
What are the key properties of 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 1274.43 g/mol, XLogP of 17.26, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 123808451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).