butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide

C34H50F3N3O4S — CID 142096149

About butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide

butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide (PubChem CID 142096149) has the molecular formula C34H50F3N3O4S and a molecular weight of 653.85 g/mol. Its IUPAC name is butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide.

Molecular Properties

• Compound Name: butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide
• PubChem CID: 142096149
• Molecular Formula: C34H50F3N3O4S
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.35
• IUPAC Name: butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide
• SMILES: CCCC.CN1CCC(C)(c2ccccc2SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1.O=CNOC1CCCCO1
• InChI: InChI=1S/C24H29F3N2OS.C6H11NO3.C4H10/c1-23(13-16-28(2)17-23)21-5-3-4-6-22(21)31-29-14-11-20(12-15-29)30-19-9-7-18(8-10-19)24(25,26)27;8-5-7-10-6-3-1-2-4-9-6;1-3-4-2/h3-10,20H,11-17H2,1-2H3;5-6H,1-4H2,(H,7,8);3-4H2,1-2H3
• InChIKey: OYBCCIAPYUGDFY-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide?

The IUPAC name of butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide (CID 142096149) is butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide.

What is the SMILES notation for butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide?

The canonical SMILES for butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide is CCCC.CN1CCC(C)(c2ccccc2SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)C1.O=CNOC1CCCCO1.

What is the InChIKey of butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide?

The InChIKey is OYBCCIAPYUGDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2OS.C6H11NO3.C4H10/c1-23(13-16-28(2)17-23)21-5-3-4-6-22(21)31-29-14-11-20(12-15-29)30-19-9-7-18(8-10-19)24(25,26)27;8-5-7-10-6-3-1-2-4-9-6;1-3-4-2/h3-10,20H,11-17H2,1-2H3;5-6H,1-4H2,(H,7,8);3-4H2,1-2H3.

What are the key properties of butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide?

butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide has a molecular weight of 653.85 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide is sourced from PubChem (CID 142096149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).