N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide

C26H24F3N3O2 — CID 71717637

IUPACN-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H24F3N3O2/c1-16(2)13-14-30-25(33)18-9-12-21-22(15-18)32-24(31-21)17-7-10-19(11-8-17)34-23-6-4-3-5-20(23)26(27,28)29/h3-12,15-16H,13-14H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyQIOQDQCQWKGBIV-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.82
Rot. Bonds7

About N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide

N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 71717637) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID71717637
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC NameN-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H24F3N3O2/c1-16(2)13-14-30-25(33)18-9-12-21-22(15-18)32-24(31-21)17-7-10-19(11-8-17)34-23-6-4-3-5-20(23)26(27,28)29/h3-12,15-16H,13-14H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyQIOQDQCQWKGBIV-UHFFFAOYSA-N
XLogP6.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 71717637) is N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide is CC(C)CCNC(=O)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is QIOQDQCQWKGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-16(2)13-14-30-25(33)18-9-12-21-22(15-18)32-24(31-21)17-7-10-19(11-8-17)34-23-6-4-3-5-20(23)26(27,28)29/h3-12,15-16H,13-14H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71717637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).