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

C28H30ClF5N6O2 — CID 58227916

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide (PubChem CID 58227916) has the molecular formula C28H30ClF5N6O2 and a molecular weight of 613.03 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide
• PubChem CID: 58227916
• Molecular Formula: C28H30ClF5N6O2
• Molecular Weight: 613.03 g/mol
• Exact Mass: 612.20
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide
• SMILES: CC1(O)CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CC1
• InChI: InChI=1S/C28H30ClF5N6O2/c1-26(42)6-10-40(11-7-26)22-5-2-18-20(38-22)4-3-19(29)23(18)24(41)35-16-21(39-12-8-27(30,31)9-13-39)17-14-36-25(37-15-17)28(32,33)34/h2-5,14-15,21,42H,6-13,16H2,1H3,(H,35,41)
• InChIKey: KPVUBHWWFAXLIV-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.03
LogP ≤ 5	5.25
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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide (CID 58227916) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide is CC1(O)CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CC1.

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

The InChIKey is KPVUBHWWFAXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF5N6O2/c1-26(42)6-10-40(11-7-26)22-5-2-18-20(38-22)4-3-19(29)23(18)24(41)35-16-21(39-12-8-27(30,31)9-13-39)17-14-36-25(37-15-17)28(32,33)34/h2-5,14-15,21,42H,6-13,16H2,1H3,(H,35,41).

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide has a molecular weight of 613.03 g/mol, XLogP of 5.25, 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-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58227916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).