N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide

C28H32F5N7O2 — CID 58228479

About N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide (PubChem CID 58228479) has the molecular formula C28H32F5N7O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
• PubChem CID: 58228479
• Molecular Formula: C28H32F5N7O2
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
• SMILES: O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(N3CCN(CCO)CC3)ccc12
• InChI: InChI=1S/C28H32F5N7O2/c29-27(30)6-8-39(9-7-27)23(19-16-35-26(36-17-19)28(31,32)33)18-34-25(42)21-2-1-3-22-20(21)4-5-24(37-22)40-12-10-38(11-13-40)14-15-41/h1-5,16-17,23,41H,6-15,18H2,(H,34,42)
• InChIKey: TUWPOPIJOJMHPF-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide?

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide (CID 58228479) is N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide.

What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide?

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(N3CCN(CCO)CC3)ccc12.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide?

The InChIKey is TUWPOPIJOJMHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N7O2/c29-27(30)6-8-39(9-7-27)23(19-16-35-26(36-17-19)28(31,32)33)18-34-25(42)21-2-1-3-22-20(21)4-5-24(37-22)40-12-10-38(11-13-40)14-15-41/h1-5,16-17,23,41H,6-15,18H2,(H,34,42).

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide?

N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide has a molecular weight of 593.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 58228479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).