(3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one

C29H29ClF3N2O3P — CID 167622903

About (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one

(3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one (PubChem CID 167622903) has the molecular formula C29H29ClF3N2O3P and a molecular weight of 576.98 g/mol. Its IUPAC name is (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one
• PubChem CID: 167622903
• Molecular Formula: C29H29ClF3N2O3P
• Molecular Weight: 576.98 g/mol
• Exact Mass: 576.16
• IUPAC Name: (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one
• SMILES: CCP(=O)(CC)c1ccccc1-c1ccc(N2CCC[C@@H](CC(=O)Cc3ncc(Cl)cc3F)C2=O)c(F)c1F
• InChI: InChI=1S/C29H29ClF3N2O3P/c1-3-39(38,4-2)26-10-6-5-9-21(26)22-11-12-25(28(33)27(22)32)35-13-7-8-18(29(35)37)14-20(36)16-24-23(31)15-19(30)17-34-24/h5-6,9-12,15,17-18H,3-4,7-8,13-14,16H2,1-2H3/t18-/m0/s1
• InChIKey: MROSSEZQXQPHEO-SFHVURJKSA-N
• XLogP: 6.79
• TPSA: 67.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.98
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one?

The IUPAC name of (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one (CID 167622903) is (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one.

What is the SMILES notation for (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one?

The canonical SMILES for (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one is CCP(=O)(CC)c1ccccc1-c1ccc(N2CCC[C@@H](CC(=O)Cc3ncc(Cl)cc3F)C2=O)c(F)c1F.

What is the InChIKey of (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one?

The InChIKey is MROSSEZQXQPHEO-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29ClF3N2O3P/c1-3-39(38,4-2)26-10-6-5-9-21(26)22-11-12-25(28(33)27(22)32)35-13-7-8-18(29(35)37)14-20(36)16-24-23(31)15-19(30)17-34-24/h5-6,9-12,15,17-18H,3-4,7-8,13-14,16H2,1-2H3/t18-/m0/s1.

What are the key properties of (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one?

(3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one has a molecular weight of 576.98 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one is sourced from PubChem (CID 167622903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).