N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H23F3N4O2 — CID 72700004

IUPACN-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)NC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/C24H23F3N4O2/c1-3-21(32)28-17-8-9-18(13-17)31-20-10-7-14(2)11-19(20)29-23(31)30-22(33)15-5-4-6-16(12-15)24(25,26)27/h3-7,10-12,17-18H,1,8-9,13H2,2H3,(H,28,32)(H,29,30,33)
InChIKeyKCXAARFVDZJDBF-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.01
Rot. Bonds5

About N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 72700004) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID72700004
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC NameN-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)NC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/C24H23F3N4O2/c1-3-21(32)28-17-8-9-18(13-17)31-20-10-7-14(2)11-19(20)29-23(31)30-22(33)15-5-4-6-16(12-15)24(25,26)27/h3-7,10-12,17-18H,1,8-9,13H2,2H3,(H,28,32)(H,29,30,33)
InChIKeyKCXAARFVDZJDBF-UHFFFAOYSA-N
XLogP5.01
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide 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-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 72700004) is N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)NC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.
What is the InChIKey of N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KCXAARFVDZJDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-3-21(32)28-17-8-9-18(13-17)31-20-10-7-14(2)11-19(20)29-23(31)30-22(33)15-5-4-6-16(12-15)24(25,26)27/h3-7,10-12,17-18H,1,8-9,13H2,2H3,(H,28,32)(H,29,30,33).
What are the key properties of N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 456.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-[3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72700004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).