N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide

C25H31F6N3O5S — CID 87468915

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide (PubChem CID 87468915) has the molecular formula C25H31F6N3O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 87468915
• Molecular Formula: C25H31F6N3O5S
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.19
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide
• SMILES: CC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)N2CCOC(=S(=O)=O)C2)CC1
• InChI: InChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)14-20(35)34-7-8-39-21(15-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,16H,3-8,12-15H2,1-2H3,(H,32,36)
• InChIKey: JFYDPSSELLDHKV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide (CID 87468915) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide is CC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)N2CCOC(=S(=O)=O)C2)CC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is JFYDPSSELLDHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)14-20(35)34-7-8-39-21(15-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,16H,3-8,12-15H2,1-2H3,(H,32,36).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 87468915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).