N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide

C29H23F3N6O2 — CID 57386158

IUPACN-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCc5cccnc5)c4)ccc32)c1
InChIInChI=1S/C29H23F3N6O2/c30-29(31,32)17-35-28(40)37-23-7-2-8-24(14-23)38-18-36-25-13-21(9-10-26(25)38)20-5-1-6-22(12-20)27(39)34-16-19-4-3-11-33-15-19/h1-15,18H,16-17H2,(H,34,39)(H2,35,37,40)
InChIKeyUEKLQMMAMDPWDE-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.70
Rot. Bonds7

About N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide

N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (PubChem CID 57386158) has the molecular formula C29H23F3N6O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
PubChem CID57386158
Molecular FormulaC29H23F3N6O2
Molecular Weight544.54 g/mol
Exact Mass544.18
IUPAC NameN-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCc5cccnc5)c4)ccc32)c1
InChIInChI=1S/C29H23F3N6O2/c30-29(31,32)17-35-28(40)37-23-7-2-8-24(14-23)38-18-36-25-13-21(9-10-26(25)38)20-5-1-6-22(12-20)27(39)34-16-19-4-3-11-33-15-19/h1-15,18H,16-17H2,(H,34,39)(H2,35,37,40)
InChIKeyUEKLQMMAMDPWDE-UHFFFAOYSA-N
XLogP5.70
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 68595951
N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide
CID 147423324
1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 143011539
1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11259761
pyridin-3-ylmethyl 3-(5-phenylbenzimidazol-1-yl)benzoate
CID 22741872
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 30348708
N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
CID 67011613
1-[4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11751247
1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11328540
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 67012284
5-N-(3-acetylphenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106065

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide (CID 57386158) is N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCc5cccnc5)c4)ccc32)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
The InChIKey is UEKLQMMAMDPWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c30-29(31,32)17-35-28(40)37-23-7-2-8-24(14-23)38-18-36-25-13-21(9-10-26(25)38)20-5-1-6-22(12-20)27(39)34-16-19-4-3-11-33-15-19/h1-15,18H,16-17H2,(H,34,39)(H2,35,37,40).
What are the key properties of N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide?
N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide has a molecular weight of 544.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 57386158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).