[4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol

C28H36F3N3O3S — CID 137496638

About [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol

[4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol (PubChem CID 137496638) has the molecular formula C28H36F3N3O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol
• PubChem CID: 137496638
• Molecular Formula: C28H36F3N3O3S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.24
• IUPAC Name: [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol
• SMILES: C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(S(=O)N2CCC(N)(CO)CC2)cc1
• InChI: InChI=1S/C28H36F3N3O3S/c1-20(22-8-10-24(11-9-22)38(36)34-15-13-27(32,19-35)14-16-34)33-37-18-21-7-12-25(23-5-3-2-4-6-23)26(17-21)28(29,30)31/h7-12,17,23,35H,2-6,13-16,18-19,32H2,1H3/b33-20+
• InChIKey: QIHIYAGYJFZZJT-FMFFXOCNSA-N
• XLogP: 5.50
• TPSA: 88.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol?

The IUPAC name of [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol (CID 137496638) is [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol.

What is the SMILES notation for [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol?

The canonical SMILES for [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol is C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(S(=O)N2CCC(N)(CO)CC2)cc1.

What is the InChIKey of [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol?

The InChIKey is QIHIYAGYJFZZJT-FMFFXOCNSA-N. The full InChI is InChI=1S/C28H36F3N3O3S/c1-20(22-8-10-24(11-9-22)38(36)34-15-13-27(32,19-35)14-16-34)33-37-18-21-7-12-25(23-5-3-2-4-6-23)26(17-21)28(29,30)31/h7-12,17,23,35H,2-6,13-16,18-19,32H2,1H3/b33-20+.

What are the key properties of [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol?

[4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol has a molecular weight of 551.68 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-1-[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]sulfinylpiperidin-4-yl]methanol is sourced from PubChem (CID 137496638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).