(2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide

C25H25N3O — CID 11731743

IUPAC(2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C25H25N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-11,13-14,17-18,24H,15-16H2,1-2H3,(H,28,29)/t24-/m1/s1
InChIKeyBWSKELGOZUEVLA-XMMPIXPASA-N
MW383.50 g/mol
LogP5.19
Rot. Bonds7

About (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide

(2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide (PubChem CID 11731743) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide
PubChem CID11731743
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name(2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C25H25N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-11,13-14,17-18,24H,15-16H2,1-2H3,(H,28,29)/t24-/m1/s1
InChIKeyBWSKELGOZUEVLA-XMMPIXPASA-N
XLogP5.19
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide?
The IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide (CID 11731743) is (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide is CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide?
The InChIKey is BWSKELGOZUEVLA-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-11,13-14,17-18,24H,15-16H2,1-2H3,(H,28,29)/t24-/m1/s1.
What are the key properties of (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide?
(2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide has a molecular weight of 383.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-4-methyl-2-[3-(4-pyridin-4-ylphenyl)phenyl]pentanamide is sourced from PubChem (CID 11731743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).