N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine

C19H21F3N2O2S2 — CID 86748697

About N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine

N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine (PubChem CID 86748697) has the molecular formula C19H21F3N2O2S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine
• PubChem CID: 86748697
• Molecular Formula: C19H21F3N2O2S2
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.10
• IUPAC Name: N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine
• SMILES: COC1(c2ccc(Sc3ccc(C(C)=NO)cc3)s2)CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C19H21F3N2O2S2/c1-13(23-25)14-3-5-15(6-4-14)27-17-8-7-16(28-17)18(26-2)9-10-24(11-18)12-19(20,21)22/h3-8,25H,9-12H2,1-2H3
• InChIKey: DBFYWYSXUPDPJN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine?

The IUPAC name of N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine (CID 86748697) is N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine.

What is the SMILES notation for N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine?

The canonical SMILES for N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine is COC1(c2ccc(Sc3ccc(C(C)=NO)cc3)s2)CCN(CC(F)(F)F)C1.

What is the InChIKey of N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine?

The InChIKey is DBFYWYSXUPDPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S2/c1-13(23-25)14-3-5-15(6-4-14)27-17-8-7-16(28-17)18(26-2)9-10-24(11-18)12-19(20,21)22/h3-8,25H,9-12H2,1-2H3.

What are the key properties of N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine?

N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine has a molecular weight of 430.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 86748697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).