2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid

C29H27ClF3NO3 — CID 98091345

IUPAC2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid
SMILESC[C@H](C(=O)N(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C29H27ClF3NO3/c1-18(20-14-15-23(25(30)16-20)19-8-3-2-4-9-19)27(35)34(26-13-6-5-12-24(26)28(36)37)22-11-7-10-21(17-22)29(31,32)33/h5-7,10-19H,2-4,8-9H2,1H3,(H,36,37)/t18-/m0/s1
InChIKeyZSIVJHJVOLKELE-SFHVURJKSA-N
MW529.99 g/mol
LogP8.57
Rot. Bonds6

About 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid

2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 98091345) has the molecular formula C29H27ClF3NO3 and a molecular weight of 529.99 g/mol. Its IUPAC name is 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid
PubChem CID98091345
Molecular FormulaC29H27ClF3NO3
Molecular Weight529.99 g/mol
Exact Mass529.16
IUPAC Name2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid
SMILESC[C@H](C(=O)N(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C29H27ClF3NO3/c1-18(20-14-15-23(25(30)16-20)19-8-3-2-4-9-19)27(35)34(26-13-6-5-12-24(26)28(36)37)22-11-7-10-21(17-22)29(31,32)33/h5-7,10-19H,2-4,8-9H2,1H3,(H,36,37)/t18-/m0/s1
InChIKeyZSIVJHJVOLKELE-SFHVURJKSA-N
XLogP8.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.99
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid (CID 98091345) is 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid is C[C@H](C(=O)N(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is ZSIVJHJVOLKELE-SFHVURJKSA-N. The full InChI is InChI=1S/C29H27ClF3NO3/c1-18(20-14-15-23(25(30)16-20)19-8-3-2-4-9-19)27(35)34(26-13-6-5-12-24(26)28(36)37)22-11-7-10-21(17-22)29(31,32)33/h5-7,10-19H,2-4,8-9H2,1H3,(H,36,37)/t18-/m0/s1.
What are the key properties of 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid?
2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 529.99 g/mol, XLogP of 8.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 98091345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).