[2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C25H25F7N4O3S — CID 171507148

About [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507148) has the molecular formula C25H25F7N4O3S and a molecular weight of 594.55 g/mol. Its IUPAC name is [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171507148
• Molecular Formula: C25H25F7N4O3S
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.15
• IUPAC Name: [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CSN1CCC(N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)C2=O)CC1
• InChI: InChI=1S/C25H25F7N4O3S/c1-33(17-5-3-16(26)4-6-17)23(38)39-21-19(25(30,31)32)13-15(24(27,28)29)14-20(21)36-12-11-35(22(36)37)18-7-9-34(40-2)10-8-18/h3-6,13-14,18H,7-12H2,1-2H3
• InChIKey: SGDNFPPHKZPJMD-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507148) is [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CSN1CCC(N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)C2=O)CC1.

What is the InChIKey of [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is SGDNFPPHKZPJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F7N4O3S/c1-33(17-5-3-16(26)4-6-17)23(38)39-21-19(25(30,31)32)13-15(24(27,28)29)14-20(21)36-12-11-35(22(36)37)18-7-9-34(40-2)10-8-18/h3-6,13-14,18H,7-12H2,1-2H3.

What are the key properties of [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 594.55 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(1-methylsulfanylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).