2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C29H33ClF6N4O4 — CID 129197242

About 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129197242) has the molecular formula C29H33ClF6N4O4 and a molecular weight of 651.05 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 129197242
• Molecular Formula: C29H33ClF6N4O4
• Molecular Weight: 651.05 g/mol
• Exact Mass: 650.21
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(OC(F)(F)F)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C29H33ClF6N4O4/c1-38(2)25(41)22-6-7-23(37-24(22)30)39-12-8-18(9-13-39)16-19-10-14-40(15-11-19)26(42)27(43,28(31,32)33)20-4-3-5-21(17-20)44-29(34,35)36/h3-7,17-19,43H,8-16H2,1-2H3/t27-/m1/s1
• InChIKey: YZTVQLSOKFCMFJ-HHHXNRCGSA-N
• XLogP: 5.63
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.05
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129197242) is 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(OC(F)(F)F)c4)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is YZTVQLSOKFCMFJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33ClF6N4O4/c1-38(2)25(41)22-6-7-23(37-24(22)30)39-12-8-18(9-13-39)16-19-10-14-40(15-11-19)26(42)27(43,28(31,32)33)20-4-3-5-21(17-20)44-29(34,35)36/h3-7,17-19,43H,8-16H2,1-2H3/t27-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 651.05 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129197242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).