1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C32H37ClFN3O4 — CID 66721056

About 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 66721056) has the molecular formula C32H37ClFN3O4 and a molecular weight of 582.12 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 66721056
• Molecular Formula: C32H37ClFN3O4
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.25
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCc1cccc(F)c1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1
• InChI: InChI=1S/C32H37ClFN3O4/c1-4-21-10-8-11-25(34)28(21)23-13-15-26(30(38)36-32(31(39)40)16-6-5-7-17-32)35-29(23)22-12-14-24(33)27(20-22)41-19-9-18-37(2)3/h8,10-15,20H,4-7,9,16-19H2,1-3H3,(H,36,38)(H,39,40)
• InChIKey: ZVYXBXXFYHPNGD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 66721056) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is CCc1cccc(F)c1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.

What is the InChIKey of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is ZVYXBXXFYHPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN3O4/c1-4-21-10-8-11-25(34)28(21)23-13-15-26(30(38)36-32(31(39)40)16-6-5-7-17-32)35-29(23)22-12-14-24(33)27(20-22)41-19-9-18-37(2)3/h8,10-15,20H,4-7,9,16-19H2,1-3H3,(H,36,38)(H,39,40).

What are the key properties of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 582.12 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-ethyl-6-fluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66721056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).