2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide

C26H22F4N4O2 — CID 58278975

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OC2CCNCC2)c1)c1cccc2[nH]c(-c3ccc(F)cc3C(F)(F)F)nc12
InChIInChI=1S/C26H22F4N4O2/c27-15-7-8-19(21(13-15)26(28,29)30)24-33-22-6-2-5-20(23(22)34-24)25(35)32-16-3-1-4-18(14-16)36-17-9-11-31-12-10-17/h1-8,13-14,17,31H,9-12H2,(H,32,35)(H,33,34)
InChIKeyNGEBCHMKXSILAU-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.77
Rot. Bonds5

About 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide

2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide (PubChem CID 58278975) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide
PubChem CID58278975
Molecular FormulaC26H22F4N4O2
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OC2CCNCC2)c1)c1cccc2[nH]c(-c3ccc(F)cc3C(F)(F)F)nc12
InChIInChI=1S/C26H22F4N4O2/c27-15-7-8-19(21(13-15)26(28,29)30)24-33-22-6-2-5-20(23(22)34-24)25(35)32-16-3-1-4-18(14-16)36-17-9-11-31-12-10-17/h1-8,13-14,17,31H,9-12H2,(H,32,35)(H,33,34)
InChIKeyNGEBCHMKXSILAU-UHFFFAOYSA-N
XLogP5.77
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide (CID 58278975) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide is O=C(Nc1cccc(OC2CCNCC2)c1)c1cccc2[nH]c(-c3ccc(F)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is NGEBCHMKXSILAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c27-15-7-8-19(21(13-15)26(28,29)30)24-33-22-6-2-5-20(23(22)34-24)25(35)32-16-3-1-4-18(14-16)36-17-9-11-31-12-10-17/h1-8,13-14,17,31H,9-12H2,(H,32,35)(H,33,34).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58278975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).