4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide

C31H27Cl3F4N2O2 — CID 11365730

About 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide

4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide (PubChem CID 11365730) has the molecular formula C31H27Cl3F4N2O2 and a molecular weight of 641.92 g/mol. Its IUPAC name is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide
• PubChem CID: 11365730
• Molecular Formula: C31H27Cl3F4N2O2
• Molecular Weight: 641.92 g/mol
• Exact Mass: 640.11
• IUPAC Name: 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide
• SMILES: O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)CNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C31H27Cl3F4N2O2/c32-23-5-1-4-20(27(23)33)16-40(21-10-11-21)30(41)22-15-39-17-31(37,38)26(22)19-8-6-18(7-9-19)3-2-14-42-29-25(36)13-12-24(35)28(29)34/h1,4-9,12-13,21,39H,2-3,10-11,14-17H2
• InChIKey: KZRLJNKWCZPQKO-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.92
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide?

The IUPAC name of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide (CID 11365730) is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide.

What is the SMILES notation for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide?

The canonical SMILES for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide is O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)CNC1)N(Cc1cccc(Cl)c1Cl)C1CC1.

What is the InChIKey of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide?

The InChIKey is KZRLJNKWCZPQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3F4N2O2/c32-23-5-1-4-20(27(23)33)16-40(21-10-11-21)30(41)22-15-39-17-31(37,38)26(22)19-8-6-18(7-9-19)3-2-14-42-29-25(36)13-12-24(35)28(29)34/h1,4-9,12-13,21,39H,2-3,10-11,14-17H2.

What are the key properties of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide?

4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide has a molecular weight of 641.92 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11365730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).