(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane

C20H20F3N5O2 — CID 157246089

IUPAC(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1cc(NC(=O)[C@@](C)(O)Cn2nnc3ccccc32)ccc1C#N
InChIInChI=1S/C18H17N5O2.C2H3F3/c1-12-9-14(8-7-13(12)10-19)20-17(24)18(2,25)11-23-16-6-4-3-5-15(16)21-22-23;1-2(3,4)5/h3-9,25H,11H2,1-2H3,(H,20,24);1H3/t18-;/m0./s1
InChIKeyAVTZOPJYMZYPBE-FERBBOLQSA-N
MW419.41 g/mol
LogP3.57
Rot. Bonds4

About (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane

(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane (PubChem CID 157246089) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane.

Molecular Properties

Compound Name(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
PubChem CID157246089
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1cc(NC(=O)[C@@](C)(O)Cn2nnc3ccccc32)ccc1C#N
InChIInChI=1S/C18H17N5O2.C2H3F3/c1-12-9-14(8-7-13(12)10-19)20-17(24)18(2,25)11-23-16-6-4-3-5-15(16)21-22-23;1-2(3,4)5/h3-9,25H,11H2,1-2H3,(H,20,24);1H3/t18-;/m0./s1
InChIKeyAVTZOPJYMZYPBE-FERBBOLQSA-N
XLogP3.57
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide
CID 159195291
(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
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
CID 145417366
N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 59645509
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
N-[3-[[2-(benzotriazol-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 24657521
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 135265096
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane?
The IUPAC name of (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane (CID 157246089) is (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane.
What is the SMILES notation for (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane?
The canonical SMILES for (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane is CC(F)(F)F.Cc1cc(NC(=O)[C@@](C)(O)Cn2nnc3ccccc32)ccc1C#N.
What is the InChIKey of (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane?
The InChIKey is AVTZOPJYMZYPBE-FERBBOLQSA-N. The full InChI is InChI=1S/C18H17N5O2.C2H3F3/c1-12-9-14(8-7-13(12)10-19)20-17(24)18(2,25)11-23-16-6-4-3-5-15(16)21-22-23;1-2(3,4)5/h3-9,25H,11H2,1-2H3,(H,20,24);1H3/t18-;/m0./s1.
What are the key properties of (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane?
(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane has a molecular weight of 419.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane is sourced from PubChem (CID 157246089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).