4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide

C24H16ClF4N3O3S — CID 54575467

IUPAC4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H16ClF4N3O3S/c25-16-5-10-20(30-11-16)36-23-19(32-22(35-23)15-1-6-17(26)7-2-15)12-34-18-8-3-14(4-9-18)21(33)31-13-24(27,28)29/h1-11H,12-13H2,(H,31,33)
InChIKeyBUIGCDOUUSDBED-UHFFFAOYSA-N
MW537.92 g/mol
LogP6.55
Rot. Bonds8

About 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide

4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 54575467) has the molecular formula C24H16ClF4N3O3S and a molecular weight of 537.92 g/mol. Its IUPAC name is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID54575467
Molecular FormulaC24H16ClF4N3O3S
Molecular Weight537.92 g/mol
Exact Mass537.05
IUPAC Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H16ClF4N3O3S/c25-16-5-10-20(30-11-16)36-23-19(32-22(35-23)15-1-6-17(26)7-2-15)12-34-18-8-3-14(4-9-18)21(33)31-13-24(27,28)29/h1-11H,12-13H2,(H,31,33)
InChIKeyBUIGCDOUUSDBED-UHFFFAOYSA-N
XLogP6.55
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide (CID 54575467) is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BUIGCDOUUSDBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O3S/c25-16-5-10-20(30-11-16)36-23-19(32-22(35-23)15-1-6-17(26)7-2-15)12-34-18-8-3-14(4-9-18)21(33)31-13-24(27,28)29/h1-11H,12-13H2,(H,31,33).
What are the key properties of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 537.92 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 54575467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).