N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

C21H19F3N4O2 — CID 86955871

IUPACN-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NCc3cccc(OCC#N)c3)ccc21
InChIInChI=1S/C21H19F3N4O2/c1-13(2)28-18-7-6-15(11-17(18)27-20(28)21(22,23)24)19(29)26-12-14-4-3-5-16(10-14)30-9-8-25/h3-7,10-11,13H,9,12H2,1-2H3,(H,26,29)
InChIKeyGMCTUEPQSRIOSB-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.47
Rot. Bonds6

About N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 86955871) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID86955871
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NCc3cccc(OCC#N)c3)ccc21
InChIInChI=1S/C21H19F3N4O2/c1-13(2)28-18-7-6-15(11-17(18)27-20(28)21(22,23)24)19(29)26-12-14-4-3-5-16(10-14)30-9-8-25/h3-7,10-11,13H,9,12H2,1-2H3,(H,26,29)
InChIKeyGMCTUEPQSRIOSB-UHFFFAOYSA-N
XLogP4.47
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 99808402
2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 119198889
2-(benzimidazol-1-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
CID 86946514
N-(1-amino-4-methylpentan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119585546
N-[2-(dimethylcarbamoyl)phenyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 86955511
N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 86957580
N-[[3-(cyanomethoxy)phenyl]methyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 86946683
(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid
CID 120693849
1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86946548
N-[(3-phenylmethoxyphenyl)methyl]-2H-benzotriazole-5-carboxamide
CID 60515368
4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 86946585
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 86955871) is N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)NCc3cccc(OCC#N)c3)ccc21.
What is the InChIKey of N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is GMCTUEPQSRIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13(2)28-18-7-6-15(11-17(18)27-20(28)21(22,23)24)19(29)26-12-14-4-3-5-16(10-14)30-9-8-25/h3-7,10-11,13H,9,12H2,1-2H3,(H,26,29).
What are the key properties of N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 86955871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).