3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid

C30H30F3NO4 — CID 24831278

IUPAC3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C2(c3ccc(OCc4ccccc4)cc3)CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H30F3NO4/c31-30(32,33)25-14-17-29(18-15-25,23-8-6-22(7-9-23)28(37)34-19-16-27(35)36)24-10-12-26(13-11-24)38-20-21-4-2-1-3-5-21/h1-13,25H,14-20H2,(H,34,37)(H,35,36)
InChIKeyUIBLVQXGIDOUES-UHFFFAOYSA-N
MW525.57 g/mol
LogP6.51
Rot. Bonds9

About 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid (PubChem CID 24831278) has the molecular formula C30H30F3NO4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
PubChem CID24831278
Molecular FormulaC30H30F3NO4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C2(c3ccc(OCc4ccccc4)cc3)CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H30F3NO4/c31-30(32,33)25-14-17-29(18-15-25,23-8-6-22(7-9-23)28(37)34-19-16-27(35)36)24-10-12-26(13-11-24)38-20-21-4-2-1-3-5-21/h1-13,25H,14-20H2,(H,34,37)(H,35,36)
InChIKeyUIBLVQXGIDOUES-UHFFFAOYSA-N
XLogP6.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
N-(2-hydroxyethyl)-4-phenylmethoxybenzamide
CID 10825986
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
4-phenylmethoxy-N-propylbenzamide
CID 4958389
3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
CID 70900192
3-[[4-[1-[2-(4-tert-butylphenyl)-1-benzofuran-5-yl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[3,5-dichloro-4-(cyclohexylmethoxy)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid;3-[[4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
CID 159574577
N-(3-anilinopropyl)-4-phenylmethoxybenzamide
CID 56586584
3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid
CID 24746606
N-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-4-phenylmethoxybenzamide
CID 70045573
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829999

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid (CID 24831278) is 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C2(c3ccc(OCc4ccccc4)cc3)CCC(C(F)(F)F)CC2)cc1.
What is the InChIKey of 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
The InChIKey is UIBLVQXGIDOUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO4/c31-30(32,33)25-14-17-29(18-15-25,23-8-6-22(7-9-23)28(37)34-19-16-27(35)36)24-10-12-26(13-11-24)38-20-21-4-2-1-3-5-21/h1-13,25H,14-20H2,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid has a molecular weight of 525.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24831278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).