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

C30H32ClF3N6O3S — CID 4596360

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

2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 4596360) has the molecular formula C30H32ClF3N6O3S and a molecular weight of 649.14 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 4596360
• Molecular Formula: C30H32ClF3N6O3S
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.19
• IUPAC Name: 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)CC2C)cc1
• InChI: InChI=1S/C30H32ClF3N6O3S/c1-20-18-39(14-15-40(20)28(42)21-6-8-24(43-2)9-7-21)26-17-25(31)35-29(36-26)44-19-27(41)38-12-10-37(11-13-38)23-5-3-4-22(16-23)30(32,33)34/h3-9,16-17,20H,10-15,18-19H2,1-2H3
• InChIKey: BVXJHROYVJIUSP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 82.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 4596360) is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is COc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)CC2C)cc1.

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

The InChIKey is BVXJHROYVJIUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O3S/c1-20-18-39(14-15-40(20)28(42)21-6-8-24(43-2)9-7-21)26-17-25(31)35-29(36-26)44-19-27(41)38-12-10-37(11-13-38)23-5-3-4-22(16-23)30(32,33)34/h3-9,16-17,20H,10-15,18-19H2,1-2H3.

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

2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 649.14 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4596360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).