(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide

C19H16F3N5O2 — CID 159195291

IUPAC(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide
SMILESCc1cc(NC(=O)[C@@](C)(O)Cn2nnc3cc(C(F)(F)F)ccc32)ccc1C#N
InChIInChI=1S/C19H16F3N5O2/c1-11-7-14(5-3-12(11)9-23)24-17(28)18(2,29)10-27-16-6-4-13(19(20,21)22)8-15(16)25-26-27/h3-8,29H,10H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyKOOVGCFXYRJFOS-SFHVURJKSA-N
MW403.36 g/mol
LogP3.02
Rot. Bonds4

About (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide

(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide (PubChem CID 159195291) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide
PubChem CID159195291
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide
SMILESCc1cc(NC(=O)[C@@](C)(O)Cn2nnc3cc(C(F)(F)F)ccc32)ccc1C#N
InChIInChI=1S/C19H16F3N5O2/c1-11-7-14(5-3-12(11)9-23)24-17(28)18(2,29)10-27-16-6-4-13(19(20,21)22)8-15(16)25-26-27/h3-8,29H,10H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyKOOVGCFXYRJFOS-SFHVURJKSA-N
XLogP3.02
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
CID 157246089
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
CID 137358879
methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate
CID 155141245
3-(4-acetamidopyrazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 155141342
(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
CID 145417366
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 135265096
N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 59645509
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
2-methyl-4-[3-(trifluoromethyl)anilino]benzonitrile
CID 81278129

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide (CID 159195291) is (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide is Cc1cc(NC(=O)[C@@](C)(O)Cn2nnc3cc(C(F)(F)F)ccc32)ccc1C#N.
What is the InChIKey of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide?
The InChIKey is KOOVGCFXYRJFOS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-11-7-14(5-3-12(11)9-23)24-17(28)18(2,29)10-27-16-6-4-13(19(20,21)22)8-15(16)25-26-27/h3-8,29H,10H2,1-2H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide?
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide has a molecular weight of 403.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide is sourced from PubChem (CID 159195291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).