(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide

C24H19F4N3O2 — CID 122650700

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CN(c1ccccc1)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F4N3O2/c1-23(33,22(32)30-18-10-7-16(14-29)21(13-18)24(26,27)28)15-31(19-5-3-2-4-6-19)20-11-8-17(25)9-12-20/h2-13,33H,15H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyAKYKJSORIJFXQN-QHCPKHFHSA-N
MW457.43 g/mol
LogP5.24
Rot. Bonds6

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide (PubChem CID 122650700) has the molecular formula C24H19F4N3O2 and a molecular weight of 457.43 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide
PubChem CID122650700
Molecular FormulaC24H19F4N3O2
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CN(c1ccccc1)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F4N3O2/c1-23(33,22(32)30-18-10-7-16(14-29)21(13-18)24(26,27)28)15-31(19-5-3-2-4-6-19)20-11-8-17(25)9-12-20/h2-13,33H,15H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyAKYKJSORIJFXQN-QHCPKHFHSA-N
XLogP5.24
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide (CID 122650700) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide is C[C@](O)(CN(c1ccccc1)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide?
The InChIKey is AKYKJSORIJFXQN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F4N3O2/c1-23(33,22(32)30-18-10-7-16(14-29)21(13-18)24(26,27)28)15-31(19-5-3-2-4-6-19)20-11-8-17(25)9-12-20/h2-13,33H,15H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide has a molecular weight of 457.43 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(N-(4-fluorophenyl)anilino)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122650700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).