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

C26H28ClF5N6O2 — CID 58227876

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[2-methoxyethyl(methyl)amino]quinoline-5-carboxamide (PubChem CID 58227876) has the molecular formula C26H28ClF5N6O2 and a molecular weight of 586.99 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[2-methoxyethyl(methyl)amino]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-methoxyethyl(methyl)amino]quinoline-5-carboxamide
• PubChem CID: 58227876
• Molecular Formula: C26H28ClF5N6O2
• Molecular Weight: 586.99 g/mol
• Exact Mass: 586.19
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[2-methoxyethyl(methyl)amino]quinoline-5-carboxamide
• SMILES: COCCN(C)c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
• InChI: InChI=1S/C26H28ClF5N6O2/c1-37(11-12-40-2)21-6-3-17-19(36-21)5-4-18(27)22(17)23(39)33-15-20(38-9-7-25(28,29)8-10-38)16-13-34-24(35-14-16)26(30,31)32/h3-6,13-14,20H,7-12,15H2,1-2H3,(H,33,39)
• InChIKey: JTPRSZPDABSMAI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.99
LogP ≤ 5	4.98
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-methoxyethyl(methyl)amino]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-methoxyethyl(methyl)amino]quinoline-5-carboxamide (CID 58227876) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[2-methoxyethyl(methyl)amino]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-methoxyethyl(methyl)amino]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-methoxyethyl(methyl)amino]quinoline-5-carboxamide is COCCN(C)c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1.

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

The InChIKey is JTPRSZPDABSMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF5N6O2/c1-37(11-12-40-2)21-6-3-17-19(36-21)5-4-18(27)22(17)23(39)33-15-20(38-9-7-25(28,29)8-10-38)16-13-34-24(35-14-16)26(30,31)32/h3-6,13-14,20H,7-12,15H2,1-2H3,(H,33,39).

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[2-methoxyethyl(methyl)amino]quinoline-5-carboxamide has a molecular weight of 586.99 g/mol, XLogP of 4.98, 9 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-methoxyethyl(methyl)amino]quinoline-5-carboxamide is sourced from PubChem (CID 58227876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).