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

C30H35ClF5N7O — CID 58228054

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide (PubChem CID 58228054) has the molecular formula C30H35ClF5N7O and a molecular weight of 640.10 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide
• PubChem CID: 58228054
• Molecular Formula: C30H35ClF5N7O
• Molecular Weight: 640.10 g/mol
• Exact Mass: 639.25
• IUPAC Name: 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide
• SMILES: CC(C)CN1CCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)CC1
• InChI: InChI=1S/C30H35ClF5N7O/c1-19(2)18-41-11-13-43(14-12-41)25-6-3-21-23(40-25)5-4-22(31)26(21)27(44)37-17-24(42-9-7-29(32,33)8-10-42)20-15-38-28(39-16-20)30(34,35)36/h3-6,15-16,19,24H,7-14,17-18H2,1-2H3,(H,37,44)
• InChIKey: NXTQYUGAYLQSKH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.10
LogP ≤ 5	5.68
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-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide (CID 58228054) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide is CC(C)CN1CCN(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-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide?

The InChIKey is NXTQYUGAYLQSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF5N7O/c1-19(2)18-41-11-13-43(14-12-41)25-6-3-21-23(40-25)5-4-22(31)26(21)27(44)37-17-24(42-9-7-29(32,33)8-10-42)20-15-38-28(39-16-20)30(34,35)36/h3-6,15-16,19,24H,7-14,17-18H2,1-2H3,(H,37,44).

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide has a molecular weight of 640.10 g/mol, XLogP of 5.68, 8 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-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 58228054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).