N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide

C29H34F3N5O2 — CID 22498974

About N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide

N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide (PubChem CID 22498974) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
• PubChem CID: 22498974
• Molecular Formula: C29H34F3N5O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
• SMILES: CN1CCC(C(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccnc(OCC(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C29H34F3N5O2/c1-28(2,22-11-15-37(3)16-12-22)21-6-8-23(9-7-21)36-27(38)24-5-4-13-34-26(24)35-18-20-10-14-33-25(17-20)39-19-29(30,31)32/h4-10,13-14,17,22H,11-12,15-16,18-19H2,1-3H3,(H,34,35)(H,36,38)
• InChIKey: REZZUNAMBDVWSJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide (CID 22498974) is N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide is CN1CCC(C(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccnc(OCC(F)(F)F)c3)cc2)CC1.

What is the InChIKey of N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?

The InChIKey is REZZUNAMBDVWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-28(2,22-11-15-37(3)16-12-22)21-6-8-23(9-7-21)36-27(38)24-5-4-13-34-26(24)35-18-20-10-14-33-25(17-20)39-19-29(30,31)32/h4-10,13-14,17,22H,11-12,15-16,18-19H2,1-3H3,(H,34,35)(H,36,38).

What are the key properties of N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide?

N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 22498974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).