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

C27H28ClF5N6O2 — CID 58228496

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide (PubChem CID 58228496) has the molecular formula C27H28ClF5N6O2 and a molecular weight of 599.00 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide
• PubChem CID: 58228496
• Molecular Formula: C27H28ClF5N6O2
• Molecular Weight: 599.00 g/mol
• Exact Mass: 598.19
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide
• SMILES: O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(O)CC3)ccc12
• InChI: InChI=1S/C27H28ClF5N6O2/c28-19-2-3-20-18(1-4-22(37-20)39-9-5-17(40)6-10-39)23(19)24(41)34-15-21(38-11-7-26(29,30)8-12-38)16-13-35-25(36-14-16)27(31,32)33/h1-4,13-14,17,21,40H,5-12,15H2,(H,34,41)
• InChIKey: YTEDUULYGQDEBU-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide (CID 58228496) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide.

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

The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(O)CC3)ccc12.

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

The InChIKey is YTEDUULYGQDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF5N6O2/c28-19-2-3-20-18(1-4-22(37-20)39-9-5-17(40)6-10-39)23(19)24(41)34-15-21(38-11-7-26(29,30)8-12-38)16-13-35-25(36-14-16)27(31,32)33/h1-4,13-14,17,21,40H,5-12,15H2,(H,34,41).

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide has a molecular weight of 599.00 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxypiperidin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58228496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).