(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

C24H19FN4O2 — CID 118938184

IUPAC(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@@](O)(CC(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H19FN4O2/c1-24(31,17-5-3-2-4-6-17)14-22(30)28-23-27-20-12-7-16(15-26)13-21(20)29(23)19-10-8-18(25)9-11-19/h2-13,31H,14H2,1H3,(H,27,28,30)/t24-/m1/s1
InChIKeyBMQRPIRINWCFFN-XMMPIXPASA-N
MW414.44 g/mol
LogP4.27
Rot. Bonds5

About (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 118938184) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID118938184
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@@](O)(CC(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H19FN4O2/c1-24(31,17-5-3-2-4-6-17)14-22(30)28-23-27-20-12-7-16(15-26)13-21(20)29(23)19-10-8-18(25)9-11-19/h2-13,31H,14H2,1H3,(H,27,28,30)/t24-/m1/s1
InChIKeyBMQRPIRINWCFFN-XMMPIXPASA-N
XLogP4.27
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (CID 118938184) is (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@@](O)(CC(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is BMQRPIRINWCFFN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-24(31,17-5-3-2-4-6-17)14-22(30)28-23-27-20-12-7-16(15-26)13-21(20)29(23)19-10-8-18(25)9-11-19/h2-13,31H,14H2,1H3,(H,27,28,30)/t24-/m1/s1.
What are the key properties of (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 414.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 118938184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).