[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate

C25H23F5N2O4S — CID 58966288

IUPAC[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
SMILESCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3ccc(F)c(F)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H23F5N2O4S/c1-3-4-5-10-35-22-9-7-17(12-18(22)25(28,29)30)32(23(34)13-36-15(2)33)24-31-21(14-37-24)16-6-8-19(26)20(27)11-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3
InChIKeyBVIIZTVVVWKVTB-UHFFFAOYSA-N
MW542.53 g/mol
LogP6.90
Rot. Bonds10

About [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate

[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate (PubChem CID 58966288) has the molecular formula C25H23F5N2O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
PubChem CID58966288
Molecular FormulaC25H23F5N2O4S
Molecular Weight542.53 g/mol
Exact Mass542.13
IUPAC Name[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
SMILESCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3ccc(F)c(F)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H23F5N2O4S/c1-3-4-5-10-35-22-9-7-17(12-18(22)25(28,29)30)32(23(34)13-36-15(2)33)24-31-21(14-37-24)16-6-8-19(26)20(27)11-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3
InChIKeyBVIIZTVVVWKVTB-UHFFFAOYSA-N
XLogP6.90
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 56.90
H-Bond Donors ≤ 50
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 [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate (CID 58966288) is [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate is CCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3ccc(F)c(F)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
The InChIKey is BVIIZTVVVWKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N2O4S/c1-3-4-5-10-35-22-9-7-17(12-18(22)25(28,29)30)32(23(34)13-36-15(2)33)24-31-21(14-37-24)16-6-8-19(26)20(27)11-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3.
What are the key properties of [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate?
[2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate has a molecular weight of 542.53 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate is sourced from PubChem (CID 58966288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).