3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C111H129Cl3F9N15O12 — CID 165030951

About 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 165030951) has the molecular formula C111H129Cl3F9N15O12 and a molecular weight of 2142.69 g/mol. Its IUPAC name is 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 165030951
• Molecular Formula: C111H129Cl3F9N15O12
• Molecular Weight: 2142.69 g/mol
• Exact Mass: 2139.89
• IUPAC Name: 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
• InChI: InChI=1S/3C37H43ClF3N5O4/c3*1-21-22(2)36(49)44(3)18-26(21)24-15-29(38)27(33(16-24)50-4)19-45-12-11-28(37(40,41)20-45)23-9-13-46(14-10-23)32-7-5-25(17-30(32)39)42-31-6-8-34(47)43-35(31)48/h3*5,7,15-18,23,28,31,42H,6,8-14,19-20H2,1-4H3,(H,43,47,48)
• InChIKey: MQKRVVCYKDRNQD-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 287.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2142.69
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 165030951) is 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.

What is the InChIKey of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is MQKRVVCYKDRNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C37H43ClF3N5O4/c3*1-21-22(2)36(49)44(3)18-26(21)24-15-29(38)27(33(16-24)50-4)19-45-12-11-28(37(40,41)20-45)23-9-13-46(14-10-23)32-7-5-25(17-30(32)39)42-31-6-8-34(47)43-35(31)48/h3*5,7,15-18,23,28,31,42H,6,8-14,19-20H2,1-4H3,(H,43,47,48).

What are the key properties of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 2142.69 g/mol, XLogP of 18.18, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 165030951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).