(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide

C20H20FN3O — CID 8927995

IUPAC(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H20FN3O/c1-13(2)19(20-22-16-5-3-4-6-17(16)23-20)24-18(25)12-9-14-7-10-15(21)11-8-14/h3-13,19H,1-2H3,(H,22,23)(H,24,25)/b12-9+/t19-/m0/s1
InChIKeyZKYHVYQNCGBQGJ-DLENHJPASA-N
MW337.40 g/mol
LogP4.23
Rot. Bonds5

About (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 8927995) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID8927995
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H20FN3O/c1-13(2)19(20-22-16-5-3-4-6-17(16)23-20)24-18(25)12-9-14-7-10-15(21)11-8-14/h3-13,19H,1-2H3,(H,22,23)(H,24,25)/b12-9+/t19-/m0/s1
InChIKeyZKYHVYQNCGBQGJ-DLENHJPASA-N
XLogP4.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)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

Related Compounds

(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 8927993
(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 134028465
(Z)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-phenylbut-2-enamide
CID 60530217
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-fluorobenzamide
CID 4779807
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenoxy)propanamide
CID 55595818
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55812637
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55876430
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 120503082
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2-fluorophenoxy)butanamide
CID 60550031

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide (CID 8927995) is (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide is CC(C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ZKYHVYQNCGBQGJ-DLENHJPASA-N. The full InChI is InChI=1S/C20H20FN3O/c1-13(2)19(20-22-16-5-3-4-6-17(16)23-20)24-18(25)12-9-14-7-10-15(21)11-8-14/h3-13,19H,1-2H3,(H,22,23)(H,24,25)/b12-9+/t19-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 337.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 8927995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).