N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide

C24H25FN4O3 — CID 171799568

IUPACN-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(N(CCC#N)C(=O)c2cc(C)c3ncn(C4CCCCO4)c3c2)ccc1F
InChIInChI=1S/C24H25FN4O3/c1-16-12-17(13-20-23(16)27-15-29(20)22-6-3-4-11-32-22)24(30)28(10-5-9-26)18-7-8-19(25)21(14-18)31-2/h7-8,12-15,22H,3-6,10-11H2,1-2H3
InChIKeyKXSOGHCLANKMTK-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.75
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide

N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide (PubChem CID 171799568) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide
PubChem CID171799568
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(N(CCC#N)C(=O)c2cc(C)c3ncn(C4CCCCO4)c3c2)ccc1F
InChIInChI=1S/C24H25FN4O3/c1-16-12-17(13-20-23(16)27-15-29(20)22-6-3-4-11-32-22)24(30)28(10-5-9-26)18-7-8-19(25)21(14-18)31-2/h7-8,12-15,22H,3-6,10-11H2,1-2H3
InChIKeyKXSOGHCLANKMTK-UHFFFAOYSA-N
XLogP4.75
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide (CID 171799568) is N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide is COc1cc(N(CCC#N)C(=O)c2cc(C)c3ncn(C4CCCCO4)c3c2)ccc1F.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide?
The InChIKey is KXSOGHCLANKMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-16-12-17(13-20-23(16)27-15-29(20)22-6-3-4-11-32-22)24(30)28(10-5-9-26)18-7-8-19(25)21(14-18)31-2/h7-8,12-15,22H,3-6,10-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide?
N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 171799568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).