1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H22F4N6O — CID 139351831

IUPAC1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F
InChIInChI=1S/C23H22F4N6O/c24-17-6-2-1-5-15(17)13-29-22(34)16-14-33(32-21(16)23(25,26)27)12-11-28-10-9-20-30-18-7-3-4-8-19(18)31-20/h1-8,14,28H,9-13H2,(H,29,34)(H,30,31)
InChIKeyWEXMERXDLRCHAS-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.68
Rot. Bonds9

About 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 139351831) has the molecular formula C23H22F4N6O and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID139351831
Molecular FormulaC23H22F4N6O
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC Name1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F
InChIInChI=1S/C23H22F4N6O/c24-17-6-2-1-5-15(17)13-29-22(34)16-14-33(32-21(16)23(25,26)27)12-11-28-10-9-20-30-18-7-3-4-8-19(18)31-20/h1-8,14,28H,9-13H2,(H,29,34)(H,30,31)
InChIKeyWEXMERXDLRCHAS-UHFFFAOYSA-N
XLogP3.68
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 139351831) is 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCc1ccccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WEXMERXDLRCHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O/c24-17-6-2-1-5-15(17)13-29-22(34)16-14-33(32-21(16)23(25,26)27)12-11-28-10-9-20-30-18-7-3-4-8-19(18)31-20/h1-8,14,28H,9-13H2,(H,29,34)(H,30,31).
What are the key properties of 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).