(2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C26H25ClF3NO2 — CID 25269435

IUPAC(2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H25ClF3NO2/c1-16(2)12-24(25(32)33)19-13-18(17-4-6-20(7-5-17)26(28,29)30)14-23(15-19)31(3)22-10-8-21(27)9-11-22/h4-11,13-16,24H,12H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyKXTGACWIHYZOBS-DEOSSOPVSA-N
MW475.94 g/mol
LogP8.01
Rot. Bonds7

About (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

(2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25269435) has the molecular formula C26H25ClF3NO2 and a molecular weight of 475.94 g/mol. Its IUPAC name is (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25269435
Molecular FormulaC26H25ClF3NO2
Molecular Weight475.94 g/mol
Exact Mass475.15
IUPAC Name(2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H25ClF3NO2/c1-16(2)12-24(25(32)33)19-13-18(17-4-6-20(7-5-17)26(28,29)30)14-23(15-19)31(3)22-10-8-21(27)9-11-22/h4-11,13-16,24H,12H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyKXTGACWIHYZOBS-DEOSSOPVSA-N
XLogP8.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25269435) is (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is KXTGACWIHYZOBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25ClF3NO2/c1-16(2)12-24(25(32)33)19-13-18(17-4-6-20(7-5-17)26(28,29)30)14-23(15-19)31(3)22-10-8-21(27)9-11-22/h4-11,13-16,24H,12H2,1-3H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
(2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 475.94 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25269435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).