N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide

C14H14F3N3O2 — CID 166414496

IUPACN-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C(C)CO
InChIInChI=1S/C14H14F3N3O2/c1-3-12(22)18-9-4-5-11-10(6-9)19-13(14(15,16)17)20(11)8(2)7-21/h3-6,8,21H,1,7H2,2H3,(H,18,22)
InChIKeyBHUZCNMJRHSWLL-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.73
Rot. Bonds4

About N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide

N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide (PubChem CID 166414496) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide
PubChem CID166414496
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC NameN-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C(C)CO
InChIInChI=1S/C14H14F3N3O2/c1-3-12(22)18-9-4-5-11-10(6-9)19-13(14(15,16)17)20(11)8(2)7-21/h3-6,8,21H,1,7H2,2H3,(H,18,22)
InChIKeyBHUZCNMJRHSWLL-UHFFFAOYSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82790939
1-propan-2-yl-N-quinolin-7-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 11486345
N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
CID 143549922
N-[(2R)-2-(ethylamino)propyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 120654134
N-[1-(4-hydroxybutan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1-methyl-3-(1-methylpyrazol-4-yl)piperidine-4-carboxamide
CID 166242510
2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 119198889
2-(3,5-dimethylpyrazol-1-yl)-N-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]propanamide
CID 46974394
N-(2-cyanopropyl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 56791222
(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid
CID 120693849
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
N-(1-amino-4-methylpentan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119585546
N-(5-amino-2-methylphenyl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 120568854

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide (CID 166414496) is N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C(C)CO.
What is the InChIKey of N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide?
The InChIKey is BHUZCNMJRHSWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-3-12(22)18-9-4-5-11-10(6-9)19-13(14(15,16)17)20(11)8(2)7-21/h3-6,8,21H,1,7H2,2H3,(H,18,22).
What are the key properties of N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide?
N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide has a molecular weight of 313.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 166414496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).