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

C27H29ClF5N7O — CID 58228090

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide (PubChem CID 58228090) has the molecular formula C27H29ClF5N7O and a molecular weight of 598.00 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-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-methylpiperazin-1-yl)quinoline-5-carboxamide
• PubChem CID: 58228090
• Molecular Formula: C27H29ClF5N7O
• Molecular Weight: 598.00 g/mol
• Exact Mass: 597.20
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
• SMILES: CN1CCN(CC1)C2=NC3=C(C=C2)C(=C(C=C3)Cl)C(=O)NCC(C4=CN=C(N=C4)C(F)(F)F)N5CCC(CC5)(F)F
• InChI: InChI=1S/C27H29ClF5N7O/c1-38-10-12-40(13-11-38)22-5-2-18-20(37-22)4-3-19(28)23(18)24(41)34-16-21(39-8-6-26(29,30)7-9-39)17-14-35-25(36-15-17)27(31,32)33/h2-5,14-15,21H,6-13,16H2,1H3,(H,34,41)
• InChIKey: VVUBBYDXKYZDQA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 77.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: 875

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.00
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-methylpiperazin-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-methylpiperazin-1-yl)quinoline-5-carboxamide (CID 58228090) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)quinoline-5-carboxamide is CN1CCN(CC1)C2=NC3=C(C=C2)C(=C(C=C3)Cl)C(=O)NCC(C4=CN=C(N=C4)C(F)(F)F)N5CCC(CC5)(F)F.

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

The InChIKey is VVUBBYDXKYZDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF5N7O/c1-38-10-12-40(13-11-38)22-5-2-18-20(37-22)4-3-19(28)23(18)24(41)34-16-21(39-8-6-26(29,30)7-9-39)17-14-35-25(36-15-17)27(31,32)33/h2-5,14-15,21H,6-13,16H2,1H3,(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-methylpiperazin-1-yl)quinoline-5-carboxamide?

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide has a molecular weight of 598.00 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 12 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-methylpiperazin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58228090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).