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

C30H36F4N4O4S — CID 24896367

IUPACtert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
SMILESCCCCCCCCOc1ccc(N(C(=O)CNC(=O)OC(C)(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C30H36F4N4O4S/c1-5-6-7-8-9-10-16-41-23-14-13-21(17-22(23)30(32,33)34)38(24(39)19-36-28(40)42-29(2,3)4)27-37-25(26(31)43-27)20-12-11-15-35-18-20/h11-15,17-18H,5-10,16,19H2,1-4H3,(H,36,40)
InChIKeyLGCHIRJXRKMYBX-UHFFFAOYSA-N
MW624.70 g/mol
LogP8.29
Rot. Bonds13

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

tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate (PubChem CID 24896367) has the molecular formula C30H36F4N4O4S and a molecular weight of 624.70 g/mol. Its IUPAC name is tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
PubChem CID24896367
Molecular FormulaC30H36F4N4O4S
Molecular Weight624.70 g/mol
Exact Mass624.24
IUPAC Nametert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
SMILESCCCCCCCCOc1ccc(N(C(=O)CNC(=O)OC(C)(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C30H36F4N4O4S/c1-5-6-7-8-9-10-16-41-23-14-13-21(17-22(23)30(32,33)34)38(24(39)19-36-28(40)42-29(2,3)4)27-37-25(26(31)43-27)20-12-11-15-35-18-20/h11-15,17-18H,5-10,16,19H2,1-4H3,(H,36,40)
InChIKeyLGCHIRJXRKMYBX-UHFFFAOYSA-N
XLogP8.29
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 58.29
H-Bond Donors ≤ 51
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 tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate (CID 24896367) is tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate is CCCCCCCCOc1ccc(N(C(=O)CNC(=O)OC(C)(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
The InChIKey is LGCHIRJXRKMYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O4S/c1-5-6-7-8-9-10-16-41-23-14-13-21(17-22(23)30(32,33)34)38(24(39)19-36-28(40)42-29(2,3)4)27-37-25(26(31)43-27)20-12-11-15-35-18-20/h11-15,17-18H,5-10,16,19H2,1-4H3,(H,36,40).
What are the key properties of tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate has a molecular weight of 624.70 g/mol, XLogP of 8.29, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-4-octoxy-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 24896367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).