2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide

C21H22F2N4O2 — CID 56561081

IUPAC2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2nc(C(F)F)[nH]c2c1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-13(14-2-5-16(6-3-14)27-8-10-29-11-9-27)24-21(28)15-4-7-17-18(12-15)26-20(25-17)19(22)23/h2-7,12-13,19H,8-11H2,1H3,(H,24,28)(H,25,26)
InChIKeySXQFBSDZPHKPMD-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.83
Rot. Bonds5

About 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 56561081) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID56561081
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2nc(C(F)F)[nH]c2c1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-13(14-2-5-16(6-3-14)27-8-10-29-11-9-27)24-21(28)15-4-7-17-18(12-15)26-20(25-17)19(22)23/h2-7,12-13,19H,8-11H2,1H3,(H,24,28)(H,25,26)
InChIKeySXQFBSDZPHKPMD-UHFFFAOYSA-N
XLogP3.83
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide 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 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide (CID 56561081) is 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide is CC(NC(=O)c1ccc2nc(C(F)F)[nH]c2c1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is SXQFBSDZPHKPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-13(14-2-5-16(6-3-14)27-8-10-29-11-9-27)24-21(28)15-4-7-17-18(12-15)26-20(25-17)19(22)23/h2-7,12-13,19H,8-11H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56561081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).