4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide

C31H29ClF3N5OS — CID 3538347

About 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide

4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 3538347) has the molecular formula C31H29ClF3N5OS and a molecular weight of 612.12 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
• PubChem CID: 3538347
• Molecular Formula: C31H29ClF3N5OS
• Molecular Weight: 612.12 g/mol
• Exact Mass: 611.17
• IUPAC Name: 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)cc2)cc1C
• InChI: InChI=1S/C31H29ClF3N5OS/c1-20-6-11-25(16-21(20)2)36-29(41)23-9-7-22(8-10-23)19-42-30-37-27(32)18-28(38-30)40-14-12-39(13-15-40)26-5-3-4-24(17-26)31(33,34)35/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,41)
• InChIKey: QPQSGNSBAGSOLG-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.12
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide (CID 3538347) is 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide.

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

The canonical SMILES for 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)cc2)cc1C.

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

The InChIKey is QPQSGNSBAGSOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5OS/c1-20-6-11-25(16-21(20)2)36-29(41)23-9-7-22(8-10-23)19-42-30-37-27(32)18-28(38-30)40-14-12-39(13-15-40)26-5-3-4-24(17-26)31(33,34)35/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,41).

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

4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 612.12 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 3538347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).