N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide

C27H17ClF3N3O2S — CID 25192509

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H17ClF3N3O2S/c28-23-12-10-18(37-23)14-32-26(36)17-9-11-21-22(13-17)34-25(33-21)16-7-5-15(6-8-16)24(35)19-3-1-2-4-20(19)27(29,30)31/h1-13H,14H2,(H,32,36)(H,33,34)
InChIKeyQZAWZZYVOJRGOB-UHFFFAOYSA-N
MW539.97 g/mol
LogP7.12
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 25192509) has the molecular formula C27H17ClF3N3O2S and a molecular weight of 539.97 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID25192509
Molecular FormulaC27H17ClF3N3O2S
Molecular Weight539.97 g/mol
Exact Mass539.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H17ClF3N3O2S/c28-23-12-10-18(37-23)14-32-26(36)17-9-11-21-22(13-17)34-25(33-21)16-7-5-15(6-8-16)24(35)19-3-1-2-4-20(19)27(29,30)31/h1-13H,14H2,(H,32,36)(H,33,34)
InChIKeyQZAWZZYVOJRGOB-UHFFFAOYSA-N
XLogP7.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 25192509) is N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide is O=C(NCc1ccc(Cl)s1)c1ccc2nc(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is QZAWZZYVOJRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N3O2S/c28-23-12-10-18(37-23)14-32-26(36)17-9-11-21-22(13-17)34-25(33-21)16-7-5-15(6-8-16)24(35)19-3-1-2-4-20(19)27(29,30)31/h1-13H,14H2,(H,32,36)(H,33,34).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 539.97 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25192509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).