1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide

C13H13F3N4O2 — CID 99873774

IUPAC1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)nn1
InChIInChI=1S/C13H13F3N4O2/c1-20-7-10(18-19-20)11(21)17-8-12(22,13(14,15)16)9-5-3-2-4-6-9/h2-7,22H,8H2,1H3,(H,17,21)/t12-/m0/s1
InChIKeyMLWMLDWPJWWRMS-LBPRGKRZSA-N
MW314.27 g/mol
LogP1.00
Rot. Bonds4

About 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide

1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide (PubChem CID 99873774) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
PubChem CID99873774
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)nn1
InChIInChI=1S/C13H13F3N4O2/c1-20-7-10(18-19-20)11(21)17-8-12(22,13(14,15)16)9-5-3-2-4-6-9/h2-7,22H,8H2,1H3,(H,17,21)/t12-/m0/s1
InChIKeyMLWMLDWPJWWRMS-LBPRGKRZSA-N
XLogP1.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
CID 99873773
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90497940
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-methyltriazole-4-carboxamide
CID 99873884
N-[(2R)-2-hydroxy-2-thiophen-2-ylpropyl]-1-methyltriazole-4-carboxamide
CID 99983177
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-methyltriazole-4-carboxamide
CID 110438508
2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 95376486
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]naphthalene-1-carboxamide
CID 95367365
N-[(2R)-2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide
CID 129354788
N-[2-(furan-2-yl)-2-(furan-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide
CID 119101079
1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]imidazole-4-sulfonamide
CID 97355094
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
CID 138032082

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide (CID 99873774) is 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide is Cn1cc(C(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)nn1.
What is the InChIKey of 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide?
The InChIKey is MLWMLDWPJWWRMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-20-7-10(18-19-20)11(21)17-8-12(22,13(14,15)16)9-5-3-2-4-6-9/h2-7,22H,8H2,1H3,(H,17,21)/t12-/m0/s1.
What are the key properties of 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide?
1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide has a molecular weight of 314.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide is sourced from PubChem (CID 99873774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).