N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide

C29H31F3IN5O2 — CID 68733537

About N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide

N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide (PubChem CID 68733537) has the molecular formula C29H31F3IN5O2 and a molecular weight of 665.50 g/mol. Its IUPAC name is N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
• PubChem CID: 68733537
• Molecular Formula: C29H31F3IN5O2
• Molecular Weight: 665.50 g/mol
• Exact Mass: 665.15
• IUPAC Name: N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
• SMILES: O=C(NC1CCN(Cc2ccncc2)C(I)C1)c1cc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccn1
• InChI: InChI=1S/C29H31F3IN5O2/c30-29(31,32)21-1-3-23(4-2-21)37-15-9-24(10-16-37)40-25-7-13-35-26(18-25)28(39)36-22-8-14-38(27(33)17-22)19-20-5-11-34-12-6-20/h1-7,11-13,18,22,24,27H,8-10,14-17,19H2,(H,36,39)
• InChIKey: LAHGIRYBRWXMOD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?

The IUPAC name of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide (CID 68733537) is N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide.

What is the SMILES notation for N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?

The canonical SMILES for N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide is O=C(NC1CCN(Cc2ccncc2)C(I)C1)c1cc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccn1.

What is the InChIKey of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?

The InChIKey is LAHGIRYBRWXMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3IN5O2/c30-29(31,32)21-1-3-23(4-2-21)37-15-9-24(10-16-37)40-25-7-13-35-26(18-25)28(39)36-22-8-14-38(27(33)17-22)19-20-5-11-34-12-6-20/h1-7,11-13,18,22,24,27H,8-10,14-17,19H2,(H,36,39).

What are the key properties of N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide?

N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide has a molecular weight of 665.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 68733537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).