4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid

C29H29F3N2O4 — CID 22311122

IUPAC4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid
SMILESCOc1cc(NC(=O)N(Cc2ccc(C(=O)O)cc2)c2ccccc2C2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F3N2O4/c1-38-24-16-22(29(30,31)32)15-23(17-24)33-28(37)34(18-19-11-13-21(14-12-19)27(35)36)26-10-6-5-9-25(26)20-7-3-2-4-8-20/h5-6,9-17,20H,2-4,7-8,18H2,1H3,(H,33,37)(H,35,36)
InChIKeyAYJBGYGMCDLJIT-UHFFFAOYSA-N
MW526.56 g/mol
LogP7.70
Rot. Bonds7

About 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid

4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid (PubChem CID 22311122) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid
PubChem CID22311122
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid
SMILESCOc1cc(NC(=O)N(Cc2ccc(C(=O)O)cc2)c2ccccc2C2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F3N2O4/c1-38-24-16-22(29(30,31)32)15-23(17-24)33-28(37)34(18-19-11-13-21(14-12-19)27(35)36)26-10-6-5-9-25(26)20-7-3-2-4-8-20/h5-6,9-17,20H,2-4,7-8,18H2,1H3,(H,33,37)(H,35,36)
InChIKeyAYJBGYGMCDLJIT-UHFFFAOYSA-N
XLogP7.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid (CID 22311122) is 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid is COc1cc(NC(=O)N(Cc2ccc(C(=O)O)cc2)c2ccccc2C2CCCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
The InChIKey is AYJBGYGMCDLJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-38-24-16-22(29(30,31)32)15-23(17-24)33-28(37)34(18-19-11-13-21(14-12-19)27(35)36)26-10-6-5-9-25(26)20-7-3-2-4-8-20/h5-6,9-17,20H,2-4,7-8,18H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid?
4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid has a molecular weight of 526.56 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoic acid is sourced from PubChem (CID 22311122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).