1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

C32H37Cl2F2N3O4 — CID 66720756

About 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 66720756) has the molecular formula C32H37Cl2F2N3O4 and a molecular weight of 636.57 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 66720756
• Molecular Formula: C32H37Cl2F2N3O4
• Molecular Weight: 636.57 g/mol
• Exact Mass: 635.21
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: Cc1ccc(C(F)F)c(-c2ccc(C(=O)NC3(C(=O)O)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c1.Cl
• InChI: InChI=1S/C32H36ClF2N3O4.ClH/c1-20-8-10-23(29(34)35)24(18-20)22-11-13-26(30(39)37-32(31(40)41)14-5-4-6-15-32)36-28(22)21-9-12-25(33)27(19-21)42-17-7-16-38(2)3;/h8-13,18-19,29H,4-7,14-17H2,1-3H3,(H,37,39)(H,40,41);1H
• InChIKey: GXTWBQKCLULIHL-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	7.58
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-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 66720756) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

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

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is Cc1ccc(C(F)F)c(-c2ccc(C(=O)NC3(C(=O)O)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c1.Cl.

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

The InChIKey is GXTWBQKCLULIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF2N3O4.ClH/c1-20-8-10-23(29(34)35)24(18-20)22-11-13-26(30(39)37-32(31(40)41)14-5-4-6-15-32)36-28(22)21-9-12-25(33)27(19-21)42-17-7-16-38(2)3;/h8-13,18-19,29H,4-7,14-17H2,1-3H3,(H,37,39)(H,40,41);1H.

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 636.57 g/mol, XLogP of 7.58, 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-(difluoromethyl)-5-methylphenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66720756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).