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'}

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