tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate

C34H33F5N4O5S — CID 168877329

IUPACtert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)C1
InChIInChI=1S/C34H33F5N4O5S/c1-33(2,3)48-32(46)40-21-9-5-7-19(14-21)30(45)43-31-42-26-16-24(36)27(17-28(26)49-31)47-22-10-11-23(35)25(15-22)41-29(44)13-18-6-4-8-20(12-18)34(37,38)39/h4,6,8,10-12,15-17,19,21H,5,7,9,13-14H2,1-3H3,(H,40,46)(H,41,44)(H,42,43,45)
InChIKeyWPZGUPGPMZYYNZ-UHFFFAOYSA-N
MW704.72 g/mol
LogP8.59
Rot. Bonds8

About tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate (PubChem CID 168877329) has the molecular formula C34H33F5N4O5S and a molecular weight of 704.72 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate
PubChem CID168877329
Molecular FormulaC34H33F5N4O5S
Molecular Weight704.72 g/mol
Exact Mass704.21
IUPAC Nametert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)C1
InChIInChI=1S/C34H33F5N4O5S/c1-33(2,3)48-32(46)40-21-9-5-7-19(14-21)30(45)43-31-42-26-16-24(36)27(17-28(26)49-31)47-22-10-11-23(35)25(15-22)41-29(44)13-18-6-4-8-20(12-18)34(37,38)39/h4,6,8,10-12,15-17,19,21H,5,7,9,13-14H2,1-3H3,(H,40,46)(H,41,44)(H,42,43,45)
InChIKeyWPZGUPGPMZYYNZ-UHFFFAOYSA-N
XLogP8.59
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate with MolForge

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Related Compounds

(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 164611128
N-[5-[[7-cyano-2-(methylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 145112384
N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219901
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[(3-methylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440915
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440903
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440892
N-(2-fluoro-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 18190867
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 160764690
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
N-[5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate (CID 168877329) is tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)C1.
What is the InChIKey of tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is WPZGUPGPMZYYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F5N4O5S/c1-33(2,3)48-32(46)40-21-9-5-7-19(14-21)30(45)43-31-42-26-16-24(36)27(17-28(26)49-31)47-22-10-11-23(35)25(15-22)41-29(44)13-18-6-4-8-20(12-18)34(37,38)39/h4,6,8,10-12,15-17,19,21H,5,7,9,13-14H2,1-3H3,(H,40,46)(H,41,44)(H,42,43,45).
What are the key properties of tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 704.72 g/mol, XLogP of 8.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 168877329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).