N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide

C31H28FN5O — CID 67269461

About N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide

N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide (PubChem CID 67269461) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide
• PubChem CID: 67269461
• Molecular Formula: C31H28FN5O
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide
• SMILES: N#Cc1cc(CN2CCCC(c3ccc(F)cc3)C2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C31H28FN5O/c32-27-13-11-22(12-14-27)25-4-3-15-37(20-25)19-21-16-26(17-33)30(35-18-21)23-7-9-24(10-8-23)31(38)36-29-6-2-1-5-28(29)34/h1-2,5-14,16,18,25H,3-4,15,19-20,34H2,(H,36,38)
• InChIKey: MRERGFAUHZXJHV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 95.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide (CID 67269461) is N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide is N#Cc1cc(CN2CCCC(c3ccc(F)cc3)C2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide?

The InChIKey is MRERGFAUHZXJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O/c32-27-13-11-22(12-14-27)25-4-3-15-37(20-25)19-21-16-26(17-33)30(35-18-21)23-7-9-24(10-8-23)31(38)36-29-6-2-1-5-28(29)34/h1-2,5-14,16,18,25H,3-4,15,19-20,34H2,(H,36,38).

What are the key properties of N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide?

N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide has a molecular weight of 505.60 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[3-cyano-5-[[3-(4-fluorophenyl)piperidin-1-yl]methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 67269461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).