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

C27H29F4N3O4S — CID 24896366

IUPAC4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(N(C(=O)CCC(=O)O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H29F4N3O4S/c1-2-3-4-5-6-7-15-38-21-11-10-19(16-20(21)27(29,30)31)34(22(35)12-13-23(36)37)26-33-24(25(28)39-26)18-9-8-14-32-17-18/h8-11,14,16-17H,2-7,12-13,15H2,1H3,(H,36,37)
InChIKeyINSQVYKNZQRRJL-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.63
Rot. Bonds14

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

4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 24896366) has the molecular formula C27H29F4N3O4S and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID24896366
Molecular FormulaC27H29F4N3O4S
Molecular Weight567.61 g/mol
Exact Mass567.18
IUPAC Name4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESCCCCCCCCOc1ccc(N(C(=O)CCC(=O)O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H29F4N3O4S/c1-2-3-4-5-6-7-15-38-21-11-10-19(16-20(21)27(29,30)31)34(22(35)12-13-23(36)37)26-33-24(25(28)39-26)18-9-8-14-32-17-18/h8-11,14,16-17H,2-7,12-13,15H2,1H3,(H,36,37)
InChIKeyINSQVYKNZQRRJL-UHFFFAOYSA-N
XLogP7.63
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 24896366) is 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is CCCCCCCCOc1ccc(N(C(=O)CCC(=O)O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is INSQVYKNZQRRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O4S/c1-2-3-4-5-6-7-15-38-21-11-10-19(16-20(21)27(29,30)31)34(22(35)12-13-23(36)37)26-33-24(25(28)39-26)18-9-8-14-32-17-18/h8-11,14,16-17H,2-7,12-13,15H2,1H3,(H,36,37).
What are the key properties of 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 567.61 g/mol, XLogP of 7.63, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 24896366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).