ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C32H36F3N5O3S — CID 98407469

About ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 98407469) has the molecular formula C32H36F3N5O3S and a molecular weight of 627.73 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
• PubChem CID: 98407469
• Molecular Formula: C32H36F3N5O3S
• Molecular Weight: 627.73 g/mol
• Exact Mass: 627.25
• IUPAC Name: ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(C)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)c2)C1
• InChI: InChI=1S/C32H36F3N5O3S/c1-3-43-30(42)25-9-6-12-40(20-25)29(41)24-8-4-7-23(18-24)21-44-31-36-22(2)17-28(37-31)39-15-13-38(14-16-39)27-11-5-10-26(19-27)32(33,34)35/h4-5,7-8,10-11,17-19,25H,3,6,9,12-16,20-21H2,1-2H3/t25-/m0/s1
• InChIKey: RJYJGOMKOROZAB-VWLOTQADSA-N
• XLogP: 5.84
• TPSA: 78.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 98407469) is ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(CSc3nc(C)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)c2)C1.

What is the InChIKey of ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

The InChIKey is RJYJGOMKOROZAB-VWLOTQADSA-N. The full InChI is InChI=1S/C32H36F3N5O3S/c1-3-43-30(42)25-9-6-12-40(20-25)29(41)24-8-4-7-23(18-24)21-44-31-36-22(2)17-28(37-31)39-15-13-38(14-16-39)27-11-5-10-26(19-27)32(33,34)35/h4-5,7-8,10-11,17-19,25H,3,6,9,12-16,20-21H2,1-2H3/t25-/m0/s1.

What are the key properties of ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 627.73 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 98407469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).