1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol

C23H15ClF4N2O3S — CID 54575462

IUPAC1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1)C(F)(F)F
InChIInChI=1S/C23H15ClF4N2O3S/c24-15-5-10-19(29-11-15)34-22-18(30-21(33-22)14-1-6-16(25)7-2-14)12-32-17-8-3-13(4-9-17)20(31)23(26,27)28/h1-11,20,31H,12H2
InChIKeySOXPTGHVIDMEKR-UHFFFAOYSA-N
MW510.90 g/mol
LogP6.86
Rot. Bonds7

About 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol

1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol (PubChem CID 54575462) has the molecular formula C23H15ClF4N2O3S and a molecular weight of 510.90 g/mol. Its IUPAC name is 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol
PubChem CID54575462
Molecular FormulaC23H15ClF4N2O3S
Molecular Weight510.90 g/mol
Exact Mass510.04
IUPAC Name1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1)C(F)(F)F
InChIInChI=1S/C23H15ClF4N2O3S/c24-15-5-10-19(29-11-15)34-22-18(30-21(33-22)14-1-6-16(25)7-2-14)12-32-17-8-3-13(4-9-17)20(31)23(26,27)28/h1-11,20,31H,12H2
InChIKeySOXPTGHVIDMEKR-UHFFFAOYSA-N
XLogP6.86
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol (CID 54575462) is 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is SOXPTGHVIDMEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N2O3S/c24-15-5-10-19(29-11-15)34-22-18(30-21(33-22)14-1-6-16(25)7-2-14)12-32-17-8-3-13(4-9-17)20(31)23(26,27)28/h1-11,20,31H,12H2.
What are the key properties of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol?
1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 510.90 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 54575462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).