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

C27H28ClF5N6O2 — CID 58227885

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-methylmorpholin-4-yl)quinoline-5-carboxamide (PubChem CID 58227885) 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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)quinoline-5-carboxamide
• PubChem CID: 58227885
• 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-(2-methylmorpholin-4-yl)quinoline-5-carboxamide
• SMILES: CC1CN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CCO1
• InChI: InChI=1S/C27H28ClF5N6O2/c1-16-15-39(10-11-41-16)22-5-2-18-20(37-22)4-3-19(28)23(18)24(40)34-14-21(38-8-6-26(29,30)7-9-38)17-12-35-25(36-13-17)27(31,32)33/h2-5,12-13,16,21H,6-11,14-15H2,1H3,(H,34,40)
• InChIKey: ZOECSVOYLHCPGL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.00
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)quinoline-5-carboxamide (CID 58227885) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-methylmorpholin-4-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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)quinoline-5-carboxamide is CC1CN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CCO1.

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

The InChIKey is ZOECSVOYLHCPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF5N6O2/c1-16-15-39(10-11-41-16)22-5-2-18-20(37-22)4-3-19(28)23(18)24(40)34-14-21(38-8-6-26(29,30)7-9-38)17-12-35-25(36-13-17)27(31,32)33/h2-5,12-13,16,21H,6-11,14-15H2,1H3,(H,34,40).

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(2-methylmorpholin-4-yl)quinoline-5-carboxamide has a molecular weight of 599.00 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 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-(2-methylmorpholin-4-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58227885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).