2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide

C23H21ClF5N5O — CID 88954231

About 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide (PubChem CID 88954231) has the molecular formula C23H21ClF5N5O and a molecular weight of 513.90 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide
• PubChem CID: 88954231
• Molecular Formula: C23H21ClF5N5O
• Molecular Weight: 513.90 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide
• SMILES: Cc1ccc2nc(Cl)ccc2c1C(=O)NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C23H21ClF5N5O/c1-13-2-4-16-15(3-5-18(24)33-16)19(13)20(35)30-12-17(34-8-6-22(25,26)7-9-34)14-10-31-21(32-11-14)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,35)
• InChIKey: MCJLDRWFZZIOEJ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.90
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide?

The IUPAC name of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide (CID 88954231) is 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide?

The canonical SMILES for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide is Cc1ccc2nc(Cl)ccc2c1C(=O)NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1.

What is the InChIKey of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide?

The InChIKey is MCJLDRWFZZIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N5O/c1-13-2-4-16-15(3-5-18(24)33-16)19(13)20(35)30-12-17(34-8-6-22(25,26)7-9-34)14-10-31-21(32-11-14)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,35).

What are the key properties of 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide?

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide has a molecular weight of 513.90 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide is sourced from PubChem (CID 88954231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).