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

C30H38ClF3N4O3 — CID 129196824

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

2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129196824) has the molecular formula C30H38ClF3N4O3 and a molecular weight of 595.11 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 129196824
• Molecular Formula: C30H38ClF3N4O3
• Molecular Weight: 595.11 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(C(C)C)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C30H38ClF3N4O3/c1-19(2)22-5-4-6-23(18-22)29(41,30(32,33)34)28(40)38-15-11-21(12-16-38)17-20-9-13-37(14-10-20)25-8-7-24(26(31)36-25)27(39)35-3/h4-8,18-21,41H,9-17H2,1-3H3,(H,35,39)/t29-/m1/s1
• InChIKey: FWWVKPSEEAUDDQ-GDLZYMKVSA-N
• XLogP: 5.51
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.11
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129196824) is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

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

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

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

The InChIKey is FWWVKPSEEAUDDQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H38ClF3N4O3/c1-19(2)22-5-4-6-23(18-22)29(41,30(32,33)34)28(40)38-15-11-21(12-16-38)17-20-9-13-37(14-10-20)25-8-7-24(26(31)36-25)27(39)35-3/h4-8,18-21,41H,9-17H2,1-3H3,(H,35,39)/t29-/m1/s1.

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

2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 595.11 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-ylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129196824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).