N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide

C17H13F3N4O2 — CID 108542173

IUPACN-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1ccc(F)c(F)c1F)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H13F3N4O2/c18-11-3-2-10(14(19)15(11)20)17(26)22-6-5-21-16(25)9-1-4-12-13(7-9)24-8-23-12/h1-4,7-8H,5-6H2,(H,21,25)(H,22,26)(H,23,24)
InChIKeyFYUNKMAFGNFQLQ-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.14
Rot. Bonds5

About N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide

N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 108542173) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID108542173
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC NameN-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1ccc(F)c(F)c1F)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H13F3N4O2/c18-11-3-2-10(14(19)15(11)20)17(26)22-6-5-21-16(25)9-1-4-12-13(7-9)24-8-23-12/h1-4,7-8H,5-6H2,(H,21,25)(H,22,26)(H,23,24)
InChIKeyFYUNKMAFGNFQLQ-UHFFFAOYSA-N
XLogP2.14
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3H-benzimidazol-5-ylmethyl)-2,3,4-trifluorobenzamide
CID 110785475
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108540850
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
2,3,4-trifluoro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108542494
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108573390
N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108542898
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide (CID 108542173) is N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide is O=C(NCCNC(=O)c1ccc(F)c(F)c1F)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is FYUNKMAFGNFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-11-3-2-10(14(19)15(11)20)17(26)22-6-5-21-16(25)9-1-4-12-13(7-9)24-8-23-12/h1-4,7-8H,5-6H2,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 362.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 108542173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).