[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate

C27H29F4N3O4S — CID 24896413

IUPAC[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
SMILESCCCCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H29F4N3O4S/c1-3-4-5-6-7-8-14-37-22-12-11-20(15-21(22)27(29,30)31)34(23(36)17-38-18(2)35)26-33-24(25(28)39-26)19-10-9-13-32-16-19/h9-13,15-16H,3-8,14,17H2,1-2H3
InChIKeyXJSDXDRGKAFWPT-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.33
Rot. Bonds13

About [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate

[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate (PubChem CID 24896413) has the molecular formula C27H29F4N3O4S and a molecular weight of 567.61 g/mol. Its IUPAC name is [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
PubChem CID24896413
Molecular FormulaC27H29F4N3O4S
Molecular Weight567.61 g/mol
Exact Mass567.18
IUPAC Name[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
SMILESCCCCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H29F4N3O4S/c1-3-4-5-6-7-8-14-37-22-12-11-20(15-21(22)27(29,30)31)34(23(36)17-38-18(2)35)26-33-24(25(28)39-26)19-10-9-13-32-16-19/h9-13,15-16H,3-8,14,17H2,1-2H3
InChIKeyXJSDXDRGKAFWPT-UHFFFAOYSA-N
XLogP7.33
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate (CID 24896413) is [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate is CCCCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
The InChIKey is XJSDXDRGKAFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O4S/c1-3-4-5-6-7-8-14-37-22-12-11-20(15-21(22)27(29,30)31)34(23(36)17-38-18(2)35)26-33-24(25(28)39-26)19-10-9-13-32-16-19/h9-13,15-16H,3-8,14,17H2,1-2H3.
What are the key properties of [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate has a molecular weight of 567.61 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate is sourced from PubChem (CID 24896413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).