[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate

C27H33ClF3N3O4S — CID 10289931

About [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate (PubChem CID 10289931) has the molecular formula C27H33ClF3N3O4S and a molecular weight of 588.09 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
• PubChem CID: 10289931
• Molecular Formula: C27H33ClF3N3O4S
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.18
• IUPAC Name: [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
• SMILES: CCCN1CCN(C(=O)OC[C@H]2CCC[C@@H](c3cccc(C(F)(F)F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H33ClF3N3O4S/c1-2-13-32-14-16-33(17-15-32)26(35)38-19-23-7-4-8-25(20-5-3-6-21(18-20)27(29,30)31)34(23)39(36,37)24-11-9-22(28)10-12-24/h3,5-6,9-12,18,23,25H,2,4,7-8,13-17,19H2,1H3/t23-,25+/m1/s1
• InChIKey: PLSOROINKUYDKF-NOZRDPDXSA-N
• XLogP: 5.81
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?

The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate (CID 10289931) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate.

What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?

The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate is CCCN1CCN(C(=O)OC[C@H]2CCC[C@@H](c3cccc(C(F)(F)F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?

The InChIKey is PLSOROINKUYDKF-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H33ClF3N3O4S/c1-2-13-32-14-16-33(17-15-32)26(35)38-19-23-7-4-8-25(20-5-3-6-21(18-20)27(29,30)31)34(23)39(36,37)24-11-9-22(28)10-12-24/h3,5-6,9-12,18,23,25H,2,4,7-8,13-17,19H2,1H3/t23-,25+/m1/s1.

What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate has a molecular weight of 588.09 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate is sourced from PubChem (CID 10289931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).