2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene

C32H48ClF3N4O2 — CID 142321364

About 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene

2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene (PubChem CID 142321364) has the molecular formula C32H48ClF3N4O2 and a molecular weight of 613.21 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene
• PubChem CID: 142321364
• Molecular Formula: C32H48ClF3N4O2
• Molecular Weight: 613.21 g/mol
• Exact Mass: 612.34
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene
• SMILES: C.C=C.C=CC(c1cccc(OC)c1)C(F)(F)F.CNCC(C)CC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1
• InChI: InChI=1S/C18H29ClN4O.C11H11F3O.C2H4.CH4/c1-13(12-20-2)11-14-7-9-23(10-8-14)16-6-5-15(17(19)21-16)18(24)22(3)4;1-3-10(11(12,13)14)8-5-4-6-9(7-8)15-2;1-2;/h5-6,13-14,20H,7-12H2,1-4H3;3-7,10H,1H2,2H3;1-2H2;1H4
• InChIKey: NXWZACHVDFUXAQ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.21
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene (CID 142321364) is 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene is C.C=C.C=CC(c1cccc(OC)c1)C(F)(F)F.CNCC(C)CC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene?

The InChIKey is NXWZACHVDFUXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O.C11H11F3O.C2H4.CH4/c1-13(12-20-2)11-14-7-9-23(10-8-14)16-6-5-15(17(19)21-16)18(24)22(3)4;1-3-10(11(12,13)14)8-5-4-6-9(7-8)15-2;1-2;/h5-6,13-14,20H,7-12H2,1-4H3;3-7,10H,1H2,2H3;1-2H2;1H4.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene?

2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene has a molecular weight of 613.21 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene is sourced from PubChem (CID 142321364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).