(3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione

C38H46F3N5O5 — CID 164964338

About (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione

(3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione (PubChem CID 164964338) has the molecular formula C38H46F3N5O5 and a molecular weight of 709.81 g/mol. Its IUPAC name is (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione
• PubChem CID: 164964338
• Molecular Formula: C38H46F3N5O5
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.35
• IUPAC Name: (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@@H](N2CCN(c3ccc(C[C@@H]4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
• InChI: InChI=1S/C38H46F3N5O5/c1-23-24(2)37(49)43(3)20-28(23)27-18-32(50-4)29(33(19-27)51-5)21-44-11-10-34(38(40,41)22-44)46-14-12-45(13-15-46)31-8-6-25(17-30(31)39)16-26-7-9-35(47)42-36(26)48/h6,8,17-20,26,34H,7,9-16,21-22H2,1-5H3,(H,42,47,48)/t26-,34+/m0/s1
• InChIKey: CGSFFCHYBIDCPX-UVMFRMCBSA-N
• XLogP: 4.45
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione (CID 164964338) is (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@@H](N2CCN(c3ccc(C[C@@H]4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.

What is the InChIKey of (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?

The InChIKey is CGSFFCHYBIDCPX-UVMFRMCBSA-N. The full InChI is InChI=1S/C38H46F3N5O5/c1-23-24(2)37(49)43(3)20-28(23)27-18-32(50-4)29(33(19-27)51-5)21-44-11-10-34(38(40,41)22-44)46-14-12-45(13-15-46)31-8-6-25(17-30(31)39)16-26-7-9-35(47)42-36(26)48/h6,8,17-20,26,34H,7,9-16,21-22H2,1-5H3,(H,42,47,48)/t26-,34+/m0/s1.

What are the key properties of (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?

(3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione has a molecular weight of 709.81 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[4-[(4R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 164964338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).