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

C29H29ClF4N6O2S — CID 4242458

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

2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 4242458) has the molecular formula C29H29ClF4N6O2S and a molecular weight of 637.10 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 4242458
• Molecular Formula: C29H29ClF4N6O2S
• Molecular Weight: 637.10 g/mol
• Exact Mass: 636.17
• IUPAC Name: 2-[4-chloro-6-[4-(2-fluorobenzoyl)-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)c1ccccc1F
• InChI: InChI=1S/C29H29ClF4N6O2S/c1-19-17-39(13-14-40(19)27(42)22-7-2-3-8-23(22)31)25-16-24(30)35-28(36-25)43-18-26(41)38-11-9-37(10-12-38)21-6-4-5-20(15-21)29(32,33)34/h2-8,15-16,19H,9-14,17-18H2,1H3
• InChIKey: IKCUWHQODFGTQM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 72.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 4242458) is 2-[4-chloro-6-[4-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-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)c1ccccc1F.

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

The InChIKey is IKCUWHQODFGTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF4N6O2S/c1-19-17-39(13-14-40(19)27(42)22-7-2-3-8-23(22)31)25-16-24(30)35-28(36-25)43-18-26(41)38-11-9-37(10-12-38)21-6-4-5-20(15-21)29(32,33)34/h2-8,15-16,19H,9-14,17-18H2,1H3.

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

2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 637.10 g/mol, XLogP of 5.08, 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-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4242458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).