N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide

C29H22F3N3O3S — CID 44524110

IUPACN-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
SMILESCS(=O)(=O)c1ccccc1CNC(=O)c1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1
InChIInChI=1S/C29H22F3N3O3S/c1-39(37,38)26-8-3-2-5-22(26)17-33-28(36)19-11-9-18(10-12-19)20-6-4-7-21(15-20)27-34-24-14-13-23(29(30,31)32)16-25(24)35-27/h2-16H,17H2,1H3,(H,33,36)(H,34,35)
InChIKeyITUBTCQSZUSJLK-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.25
Rot. Bonds6

About N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide

N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide (PubChem CID 44524110) has the molecular formula C29H22F3N3O3S and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
PubChem CID44524110
Molecular FormulaC29H22F3N3O3S
Molecular Weight549.57 g/mol
Exact Mass549.13
IUPAC NameN-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
SMILESCS(=O)(=O)c1ccccc1CNC(=O)c1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1
InChIInChI=1S/C29H22F3N3O3S/c1-39(37,38)26-8-3-2-5-22(26)17-33-28(36)19-11-9-18(10-12-19)20-6-4-7-21(15-20)27-34-24-14-13-23(29(30,31)32)16-25(24)35-27/h2-16H,17H2,1H3,(H,33,36)(H,34,35)
InChIKeyITUBTCQSZUSJLK-UHFFFAOYSA-N
XLogP6.25
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
The IUPAC name of N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide (CID 44524110) is N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
The canonical SMILES for N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide is CS(=O)(=O)c1ccccc1CNC(=O)c1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1.
What is the InChIKey of N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
The InChIKey is ITUBTCQSZUSJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O3S/c1-39(37,38)26-8-3-2-5-22(26)17-33-28(36)19-11-9-18(10-12-19)20-6-4-7-21(15-20)27-34-24-14-13-23(29(30,31)32)16-25(24)35-27/h2-16H,17H2,1H3,(H,33,36)(H,34,35).
What are the key properties of N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide?
N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide has a molecular weight of 549.57 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylsulfonylphenyl)methyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 44524110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).