N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

C27H24N4O2 — CID 126726515

IUPACN-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3(C#N)CC3)cc21
InChIInChI=1S/C27H24N4O2/c1-2-31-23-17-19(24(32)30-26(18-28)15-16-26)13-14-22(23)29-25(31)27(33,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,33H,2,15-16H2,1H3,(H,30,32)
InChIKeyQBQJUYYWBWJMRC-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.13
Rot. Bonds6

About N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 126726515) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID126726515
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC NameN-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3(C#N)CC3)cc21
InChIInChI=1S/C27H24N4O2/c1-2-31-23-17-19(24(32)30-26(18-28)15-16-26)13-14-22(23)29-25(31)27(33,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,33H,2,15-16H2,1H3,(H,30,32)
InChIKeyQBQJUYYWBWJMRC-UHFFFAOYSA-N
XLogP4.13
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 126726515) is N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3(C#N)CC3)cc21.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is QBQJUYYWBWJMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-2-31-23-17-19(24(32)30-26(18-28)15-16-26)13-14-22(23)29-25(31)27(33,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,33H,2,15-16H2,1H3,(H,30,32).
What are the key properties of N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).