(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide

C23H23FN4O2 — CID 129075695

IUPAC(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3cccc(F)c3)nc3ccc(C#N)cc32)CCC1
InChIInChI=1S/C23H23FN4O2/c1-22(9-4-10-22)28-19-11-15(14-25)7-8-18(19)26-21(28)27-20(29)13-23(2,30)16-5-3-6-17(24)12-16/h3,5-8,11-12,30H,4,9-10,13H2,1-2H3,(H,26,27,29)/t23-/m0/s1
InChIKeyLBFJARVYQBSBBF-QHCPKHFHSA-N
MW406.46 g/mol
LogP4.18
Rot. Bonds5

About (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide

(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide (PubChem CID 129075695) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
PubChem CID129075695
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3cccc(F)c3)nc3ccc(C#N)cc32)CCC1
InChIInChI=1S/C23H23FN4O2/c1-22(9-4-10-22)28-19-11-15(14-25)7-8-18(19)26-21(28)27-20(29)13-23(2,30)16-5-3-6-17(24)12-16/h3,5-8,11-12,30H,4,9-10,13H2,1-2H3,(H,26,27,29)/t23-/m0/s1
InChIKeyLBFJARVYQBSBBF-QHCPKHFHSA-N
XLogP4.18
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide (CID 129075695) is (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide is CC1(n2c(NC(=O)C[C@](C)(O)c3cccc(F)c3)nc3ccc(C#N)cc32)CCC1.
What is the InChIKey of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is LBFJARVYQBSBBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-22(9-4-10-22)28-19-11-15(14-25)7-8-18(19)26-21(28)27-20(29)13-23(2,30)16-5-3-6-17(24)12-16/h3,5-8,11-12,30H,4,9-10,13H2,1-2H3,(H,26,27,29)/t23-/m0/s1.
What are the key properties of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?
(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 406.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 129075695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).