O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine

C21H19F4N5O2S — CID 58089399

IUPACO-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCNCC2)c1
InChIInChI=1S/C21H19F4N5O2S/c22-15-6-4-13(5-7-15)18-17(14-2-1-3-16(12-14)33-32-31-26)19(30-10-8-27-9-11-30)29-20(28-18)21(23,24)25/h1-7,12,27H,8-11,26H2
InChIKeyTZEGARBSOGTFPV-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.21
Rot. Bonds6

About O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine

O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine (PubChem CID 58089399) has the molecular formula C21H19F4N5O2S and a molecular weight of 481.48 g/mol. Its IUPAC name is O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine.

Molecular Properties

Compound NameO-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine
PubChem CID58089399
Molecular FormulaC21H19F4N5O2S
Molecular Weight481.48 g/mol
Exact Mass481.12
IUPAC NameO-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCNCC2)c1
InChIInChI=1S/C21H19F4N5O2S/c22-15-6-4-13(5-7-15)18-17(14-2-1-3-16(12-14)33-32-31-26)19(30-10-8-27-9-11-30)29-20(28-18)21(23,24)25/h1-7,12,27H,8-11,26H2
InChIKeyTZEGARBSOGTFPV-UHFFFAOYSA-N
XLogP4.21
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine?
The IUPAC name of O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine (CID 58089399) is O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine.
What is the SMILES notation for O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine?
The canonical SMILES for O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine is NOOSc1cccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)nc2N2CCNCC2)c1.
What is the InChIKey of O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine?
The InChIKey is TZEGARBSOGTFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2S/c22-15-6-4-13(5-7-15)18-17(14-2-1-3-16(12-14)33-32-31-26)19(30-10-8-27-9-11-30)29-20(28-18)21(23,24)25/h1-7,12,27H,8-11,26H2.
What are the key properties of O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine?
O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine has a molecular weight of 481.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine is sourced from PubChem (CID 58089399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).