N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide

C30H23F3N4O3 — CID 127038417

IUPACN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
SMILESCc1ccc(NC(=O)NC(=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H23F3N4O3/c1-18-9-12-22(16-24(18)27-35-25-7-2-3-8-26(25)36-27)34-29(39)37-28(38)20-10-13-23(14-11-20)40-17-19-5-4-6-21(15-19)30(31,32)33/h2-16H,17H2,1H3,(H,35,36)(H2,34,37,38,39)
InChIKeyGVXDZIBCOXIGCD-UHFFFAOYSA-N
MW544.53 g/mol
LogP7.10
Rot. Bonds6

About N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide

N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide (PubChem CID 127038417) has the molecular formula C30H23F3N4O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
PubChem CID127038417
Molecular FormulaC30H23F3N4O3
Molecular Weight544.53 g/mol
Exact Mass544.17
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
SMILESCc1ccc(NC(=O)NC(=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H23F3N4O3/c1-18-9-12-22(16-24(18)27-35-25-7-2-3-8-26(25)36-27)34-29(39)37-28(38)20-10-13-23(14-11-20)40-17-19-5-4-6-21(15-19)30(31,32)33/h2-16H,17H2,1H3,(H,35,36)(H2,34,37,38,39)
InChIKeyGVXDZIBCOXIGCD-UHFFFAOYSA-N
XLogP7.10
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide (CID 127038417) is N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide is Cc1ccc(NC(=O)NC(=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide?
The InChIKey is GVXDZIBCOXIGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O3/c1-18-9-12-22(16-24(18)27-35-25-7-2-3-8-26(25)36-27)34-29(39)37-28(38)20-10-13-23(14-11-20)40-17-19-5-4-6-21(15-19)30(31,32)33/h2-16H,17H2,1H3,(H,35,36)(H2,34,37,38,39).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide?
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide has a molecular weight of 544.53 g/mol, XLogP of 7.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide is sourced from PubChem (CID 127038417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).