N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

C22H16F4N6O2 — CID 164940352

IUPACN-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3nc[nH]c3C#N)cc21
InChIInChI=1S/C22H16F4N6O2/c1-2-32-17-9-12(19(33)31-18-16(10-27)28-11-29-18)3-8-15(17)30-20(32)21(34,22(24,25)26)13-4-6-14(23)7-5-13/h3-9,11,34H,2H2,1H3,(H,28,29)(H,31,33)
InChIKeyOJMKMZXADMNHPS-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.84
Rot. Bonds5

About N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 164940352) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID164940352
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC NameN-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3nc[nH]c3C#N)cc21
InChIInChI=1S/C22H16F4N6O2/c1-2-32-17-9-12(19(33)31-18-16(10-27)28-11-29-18)3-8-15(17)30-20(32)21(34,22(24,25)26)13-4-6-14(23)7-5-13/h3-9,11,34H,2H2,1H3,(H,28,29)(H,31,33)
InChIKeyOJMKMZXADMNHPS-UHFFFAOYSA-N
XLogP3.84
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (CID 164940352) is N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3nc[nH]c3C#N)cc21.
What is the InChIKey of N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is OJMKMZXADMNHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-2-32-17-9-12(19(33)31-18-16(10-27)28-11-29-18)3-8-15(17)30-20(32)21(34,22(24,25)26)13-4-6-14(23)7-5-13/h3-9,11,34H,2H2,1H3,(H,28,29)(H,31,33).
What are the key properties of N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 472.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-1H-imidazol-4-yl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164940352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).