N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide

C28H33ClF2N2O3 — CID 24812260

About N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide

N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide (PubChem CID 24812260) has the molecular formula C28H33ClF2N2O3 and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
• PubChem CID: 24812260
• Molecular Formula: C28H33ClF2N2O3
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
• SMILES: COCCOCc1ccc(C2=C(C(=O)N(Cc3c(F)ccc(F)c3Cl)C3CC3)CNCC2(C)C)cc1
• InChI: InChI=1S/C28H33ClF2N2O3/c1-28(2)17-32-14-21(25(28)19-6-4-18(5-7-19)16-36-13-12-35-3)27(34)33(20-8-9-20)15-22-23(30)10-11-24(31)26(22)29/h4-7,10-11,20,32H,8-9,12-17H2,1-3H3
• InChIKey: RFLNLBLIZVPRER-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide?

The IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide (CID 24812260) is N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide is COCCOCc1ccc(C2=C(C(=O)N(Cc3c(F)ccc(F)c3Cl)C3CC3)CNCC2(C)C)cc1.

What is the InChIKey of N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide?

The InChIKey is RFLNLBLIZVPRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF2N2O3/c1-28(2)17-32-14-21(25(28)19-6-4-18(5-7-19)16-36-13-12-35-3)27(34)33(20-8-9-20)15-22-23(30)10-11-24(31)26(22)29/h4-7,10-11,20,32H,8-9,12-17H2,1-3H3.

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

N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide is sourced from PubChem (CID 24812260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).