N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

C20H15F5N4O — CID 86957580

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NC(C#N)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C20H15F5N4O/c1-10(2)29-17-6-3-11(7-15(17)28-19(29)20(23,24)25)18(30)27-16(9-26)13-5-4-12(21)8-14(13)22/h3-8,10,16H,1-2H3,(H,27,30)
InChIKeySHVLDVSYMILVCZ-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.91
Rot. Bonds4

About N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 86957580) has the molecular formula C20H15F5N4O and a molecular weight of 422.36 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID86957580
Molecular FormulaC20H15F5N4O
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NC(C#N)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C20H15F5N4O/c1-10(2)29-17-6-3-11(7-15(17)28-19(29)20(23,24)25)18(30)27-16(9-26)13-5-4-12(21)8-14(13)22/h3-8,10,16H,1-2H3,(H,27,30)
InChIKeySHVLDVSYMILVCZ-UHFFFAOYSA-N
XLogP4.91
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanopropyl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 56791222
N-(1-amino-4-methylpentan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119585546
N-[cyano-(2,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 56585394
(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid
CID 120693849
N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 56584612
2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 119198889
N-[cyano-(2,4-difluorophenyl)methyl]-4-phenylbenzamide
CID 56536876
N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
N-[(2R)-2-(ethylamino)propyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 120654134
5-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 119234163
N-cyclohexyl-N-methyl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 58646263
N-(5-amino-2-methylphenyl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 120568854

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 86957580) is N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)NC(C#N)c3ccc(F)cc3F)ccc21.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is SHVLDVSYMILVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O/c1-10(2)29-17-6-3-11(7-15(17)28-19(29)20(23,24)25)18(30)27-16(9-26)13-5-4-12(21)8-14(13)22/h3-8,10,16H,1-2H3,(H,27,30).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 422.36 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 86957580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).