4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

C25H31ClF3N7O2S — CID 42662809

About 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 42662809) has the molecular formula C25H31ClF3N7O2S and a molecular weight of 586.08 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
• PubChem CID: 42662809
• Molecular Formula: C25H31ClF3N7O2S
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.19
• IUPAC Name: 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)CC1C
• InChI: InChI=1S/C25H31ClF3N7O2S/c1-3-30-24(38)36-12-11-35(15-17(36)2)21-14-20(26)31-23(32-21)39-16-22(37)34-9-7-33(8-10-34)19-6-4-5-18(13-19)25(27,28)29/h4-6,13-14,17H,3,7-12,15-16H2,1-2H3,(H,30,38)
• InChIKey: CFDSYMKRRMJSPS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 42662809) is 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)CC1C.

What is the InChIKey of 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

The InChIKey is CFDSYMKRRMJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N7O2S/c1-3-30-24(38)36-12-11-35(15-17(36)2)21-14-20(26)31-23(32-21)39-16-22(37)34-9-7-33(8-10-34)19-6-4-5-18(13-19)25(27,28)29/h4-6,13-14,17H,3,7-12,15-16H2,1-2H3,(H,30,38).

What are the key properties of 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?

4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 586.08 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42662809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).