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

C29H35F4N3O3S — CID 24896210

IUPAC[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCOc1ccc(N(COC(=O)C(C)(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C29H35F4N3O3S/c1-5-6-7-8-9-10-16-38-23-14-13-21(17-22(23)29(31,32)33)36(19-39-26(37)28(2,3)4)27-35-24(25(30)40-27)20-12-11-15-34-18-20/h11-15,17-18H,5-10,16,19H2,1-4H3
InChIKeyQKJAIAXXUOSJQW-UHFFFAOYSA-N
MW581.68 g/mol
LogP8.79
Rot. Bonds13

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

[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate (PubChem CID 24896210) has the molecular formula C29H35F4N3O3S and a molecular weight of 581.68 g/mol. Its IUPAC name is [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate
PubChem CID24896210
Molecular FormulaC29H35F4N3O3S
Molecular Weight581.68 g/mol
Exact Mass581.23
IUPAC Name[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCOc1ccc(N(COC(=O)C(C)(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C29H35F4N3O3S/c1-5-6-7-8-9-10-16-38-23-14-13-21(17-22(23)29(31,32)33)36(19-39-26(37)28(2,3)4)27-35-24(25(30)40-27)20-12-11-15-34-18-20/h11-15,17-18H,5-10,16,19H2,1-4H3
InChIKeyQKJAIAXXUOSJQW-UHFFFAOYSA-N
XLogP8.79
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate?
The IUPAC name of [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate (CID 24896210) is [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate is CCCCCCCCOc1ccc(N(COC(=O)C(C)(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate?
The InChIKey is QKJAIAXXUOSJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N3O3S/c1-5-6-7-8-9-10-16-38-23-14-13-21(17-22(23)29(31,32)33)36(19-39-26(37)28(2,3)4)27-35-24(25(30)40-27)20-12-11-15-34-18-20/h11-15,17-18H,5-10,16,19H2,1-4H3.
What are the key properties of [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate?
[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate has a molecular weight of 581.68 g/mol, XLogP of 8.79, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24896210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).