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

C29H33ClF5N7O — CID 58227985

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (PubChem CID 58227985) has the molecular formula C29H33ClF5N7O and a molecular weight of 626.07 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
• PubChem CID: 58227985
• Molecular Formula: C29H33ClF5N7O
• Molecular Weight: 626.07 g/mol
• Exact Mass: 625.24
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
• SMILES: CC(C)N1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CC1
• InChI: InChI=1S/C29H33ClF5N7O/c1-18(2)40-11-13-42(14-12-40)24-6-3-20-22(39-24)5-4-21(30)25(20)26(43)36-17-23(41-9-7-28(31,32)8-10-41)19-15-37-27(38-16-19)29(33,34)35/h3-6,15-16,18,23H,7-14,17H2,1-2H3,(H,36,43)
• InChIKey: YSYYQZDXSBGRLJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.07
LogP ≤ 5	5.43
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-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (CID 58227985) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is CC(C)N1CCN(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-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?

The InChIKey is YSYYQZDXSBGRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF5N7O/c1-18(2)40-11-13-42(14-12-40)24-6-3-20-22(39-24)5-4-21(30)25(20)26(43)36-17-23(41-9-7-28(31,32)8-10-41)19-15-37-27(38-16-19)29(33,34)35/h3-6,15-16,18,23H,7-14,17H2,1-2H3,(H,36,43).

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide has a molecular weight of 626.07 g/mol, XLogP of 5.43, 7 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-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 58227985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).