N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

C27H28F5N5O2 — CID 87959100

About N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 87959100) has the molecular formula C27H28F5N5O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
• PubChem CID: 87959100
• Molecular Formula: C27H28F5N5O2
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
• SMILES: CC(Oc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C27H28F5N5O2/c1-18(37-14-3-2-4-15-37)39-23-16-20(7-8-22(23)26(28,29)27(30,31)32)36-25(38)21-6-5-11-34-24(21)35-17-19-9-12-33-13-10-19/h5-13,16,18H,2-4,14-15,17H2,1H3,(H,34,35)(H,36,38)
• InChIKey: DJRYCJYRSBUXIG-UHFFFAOYSA-N
• XLogP: 6.21
• 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	549.54
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The IUPAC name of N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 87959100) is N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is CC(Oc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)C(F)(F)F)N1CCCCC1.

What is the InChIKey of N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The InChIKey is DJRYCJYRSBUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N5O2/c1-18(37-14-3-2-4-15-37)39-23-16-20(7-8-22(23)26(28,29)27(30,31)32)36-25(38)21-6-5-11-34-24(21)35-17-19-9-12-33-13-10-19/h5-13,16,18H,2-4,14-15,17H2,1H3,(H,34,35)(H,36,38).

What are the key properties of N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 549.54 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 87959100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).