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

C31H31F3N6OS — CID 46147381

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

4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 46147381) has the molecular formula C31H31F3N6OS and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
• PubChem CID: 46147381
• Molecular Formula: C31H31F3N6OS
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.22
• IUPAC Name: 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
• SMILES: Cc1nc(SCc2ccc(C(=O)NCc3ccncc3)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
• InChI: InChI=1S/C31H31F3N6OS/c1-21-22(2)37-30(42-20-24-6-8-25(9-7-24)29(41)36-19-23-10-12-35-13-11-23)38-28(21)40-16-14-39(15-17-40)27-5-3-4-26(18-27)31(32,33)34/h3-13,18H,14-17,19-20H2,1-2H3,(H,36,41)
• InChIKey: WYPDYDCVJWWEKW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(pyridin-4-ylmethyl)benzamide?

The IUPAC name of 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 46147381) is 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

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

The canonical SMILES for 4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is Cc1nc(SCc2ccc(C(=O)NCc3ccncc3)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-(pyridin-4-ylmethyl)benzamide?

The InChIKey is WYPDYDCVJWWEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6OS/c1-21-22(2)37-30(42-20-24-6-8-25(9-7-24)29(41)36-19-23-10-12-35-13-11-23)38-28(21)40-16-14-39(15-17-40)27-5-3-4-26(18-27)31(32,33)34/h3-13,18H,14-17,19-20H2,1-2H3,(H,36,41).

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

4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 592.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 46147381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).