2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C28H34ClF3N6O2S — CID 3899367

About 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 3899367) has the molecular formula C28H34ClF3N6O2S and a molecular weight of 611.13 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 3899367
• Molecular Formula: C28H34ClF3N6O2S
• Molecular Weight: 611.13 g/mol
• Exact Mass: 610.21
• IUPAC Name: 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)CCN1C(=O)C1CCCC1
• InChI: InChI=1S/C28H34ClF3N6O2S/c1-19-17-37(13-14-38(19)26(40)20-5-2-3-6-20)24-16-23(29)33-27(34-24)41-18-25(39)36-11-9-35(10-12-36)22-8-4-7-21(15-22)28(30,31)32/h4,7-8,15-16,19-20H,2-3,5-6,9-14,17-18H2,1H3
• InChIKey: PQMVOEXZNISXKC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 72.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.13
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 3899367) is 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)CCN1C(=O)C1CCCC1.

What is the InChIKey of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

The InChIKey is PQMVOEXZNISXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N6O2S/c1-19-17-37(13-14-38(19)26(40)20-5-2-3-6-20)24-16-23(29)33-27(34-24)41-18-25(39)36-11-9-35(10-12-36)22-8-4-7-21(15-22)28(30,31)32/h4,7-8,15-16,19-20H,2-3,5-6,9-14,17-18H2,1H3.

What are the key properties of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?

2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 611.13 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3899367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).