3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C38H32F3NO5 — CID 11585442

IUPAC3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCN(Cc1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H32F3NO5/c1-42(37(45)29-15-17-33(18-16-29)47-32-11-3-2-4-12-32)24-27-7-5-9-30(21-27)34-19-13-26(14-20-36(43)44)23-35(34)46-25-28-8-6-10-31(22-28)38(39,40)41/h2-13,15-19,21-23H,14,20,24-25H2,1H3,(H,43,44)
InChIKeyAKHCDNFEPOFSSD-UHFFFAOYSA-N
MW639.67 g/mol
LogP9.03
Rot. Bonds12

About 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 11585442) has the molecular formula C38H32F3NO5 and a molecular weight of 639.67 g/mol. Its IUPAC name is 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID11585442
Molecular FormulaC38H32F3NO5
Molecular Weight639.67 g/mol
Exact Mass639.22
IUPAC Name3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCN(Cc1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H32F3NO5/c1-42(37(45)29-15-17-33(18-16-29)47-32-11-3-2-4-12-32)24-27-7-5-9-30(21-27)34-19-13-26(14-20-36(43)44)23-35(34)46-25-28-8-6-10-31(22-28)38(39,40)41/h2-13,15-19,21-23H,14,20,24-25H2,1H3,(H,43,44)
InChIKeyAKHCDNFEPOFSSD-UHFFFAOYSA-N
XLogP9.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

Cinaciguat
CID 9808022
Adomeglivant
CID 91933867
RG 14893
CID 132379
(2s)-2-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic Acid
CID 25243830
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid
CID 10839343
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 11585442) is 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is CN(Cc1cccc(-c2ccc(CCC(=O)O)cc2OCc2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is AKHCDNFEPOFSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3NO5/c1-42(37(45)29-15-17-33(18-16-29)47-32-11-3-2-4-12-32)24-27-7-5-9-30(21-27)34-19-13-26(14-20-36(43)44)23-35(34)46-25-28-8-6-10-31(22-28)38(39,40)41/h2-13,15-19,21-23H,14,20,24-25H2,1H3,(H,43,44).
What are the key properties of 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 639.67 g/mol, XLogP of 9.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[methyl-(4-phenoxybenzoyl)amino]methyl]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11585442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).