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

C26H22F3N3O2 — CID 25192508

IUPACN-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCC1CC1)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)20-3-1-2-4-23(20)34-19-10-7-17(8-11-19)24-31-21-12-9-18(15-22(21)32-24)25(33)30-14-13-16-5-6-16/h1-4,7-12,15-16H,5-6,13-14H2,(H,30,33)(H,31,32)
InChIKeyQJYRUHGEPGJHON-UHFFFAOYSA-N
MW465.48 g/mol
LogP6.57
Rot. Bonds7

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

N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 25192508) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID25192508
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC NameN-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCC1CC1)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)20-3-1-2-4-23(20)34-19-10-7-17(8-11-19)24-31-21-12-9-18(15-22(21)32-24)25(33)30-14-13-16-5-6-16/h1-4,7-12,15-16H,5-6,13-14H2,(H,30,33)(H,31,32)
InChIKeyQJYRUHGEPGJHON-UHFFFAOYSA-N
XLogP6.57
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 25192508) is N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide is O=C(NCCC1CC1)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is QJYRUHGEPGJHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)20-3-1-2-4-23(20)34-19-10-7-17(8-11-19)24-31-21-12-9-18(15-22(21)32-24)25(33)30-14-13-16-5-6-16/h1-4,7-12,15-16H,5-6,13-14H2,(H,30,33)(H,31,32).
What are the key properties of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25192508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).