4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide

C31H37F3N6O2S — CID 46147382

About 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide

4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 46147382) has the molecular formula C31H37F3N6O2S and a molecular weight of 614.74 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 46147382
• Molecular Formula: C31H37F3N6O2S
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.27
• IUPAC Name: 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Cc1nc(SCc2ccc(C(=O)NCCN3CCOCC3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
• InChI: InChI=1S/C31H37F3N6O2S/c1-22-23(2)36-30(37-28(22)40-14-12-39(13-15-40)27-5-3-4-26(20-27)31(32,33)34)43-21-24-6-8-25(9-7-24)29(41)35-10-11-38-16-18-42-19-17-38/h3-9,20H,10-19,21H2,1-2H3,(H,35,41)
• InChIKey: MHUGRIFZGMKWQV-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 46147382) is 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide is Cc1nc(SCc2ccc(C(=O)NCCN3CCOCC3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.

What is the InChIKey of 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is MHUGRIFZGMKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O2S/c1-22-23(2)36-30(37-28(22)40-14-12-39(13-15-40)27-5-3-4-26(20-27)31(32,33)34)43-21-24-6-8-25(9-7-24)29(41)35-10-11-38-16-18-42-19-17-38/h3-9,20H,10-19,21H2,1-2H3,(H,35,41).

What are the key properties of 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide?

4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 614.74 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 46147382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).