tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate

C33H40F3N5O4S — CID 135152997

IUPACtert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(Nc2nsc(C(F)(F)F)n2)c1
InChIInChI=1S/C33H40F3N5O4S/c1-7-44-27(42)24-11-9-8-10-23(24)21-12-13-26(25(14-21)37-29-38-28(46-39-29)33(34,35)36)41(17-20(2)3)22-15-32(16-22)18-40(19-32)30(43)45-31(4,5)6/h8-14,20,22H,7,15-19H2,1-6H3,(H,37,39)
InChIKeyOQTBRVBEYRXNKF-UHFFFAOYSA-N
MW659.78 g/mol
LogP8.01
Rot. Bonds9

About tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 135152997) has the molecular formula C33H40F3N5O4S and a molecular weight of 659.78 g/mol. Its IUPAC name is tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID135152997
Molecular FormulaC33H40F3N5O4S
Molecular Weight659.78 g/mol
Exact Mass659.28
IUPAC Nametert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(Nc2nsc(C(F)(F)F)n2)c1
InChIInChI=1S/C33H40F3N5O4S/c1-7-44-27(42)24-11-9-8-10-23(24)21-12-13-26(25(14-21)37-29-38-28(46-39-29)33(34,35)36)41(17-20(2)3)22-15-32(16-22)18-40(19-32)30(43)45-31(4,5)6/h8-14,20,22H,7,15-19H2,1-6H3,(H,37,39)
InChIKeyOQTBRVBEYRXNKF-UHFFFAOYSA-N
XLogP8.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 135152997) is tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate is CCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(Nc2nsc(C(F)(F)F)n2)c1.
What is the InChIKey of tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is OQTBRVBEYRXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N5O4S/c1-7-44-27(42)24-11-9-8-10-23(24)21-12-13-26(25(14-21)37-29-38-28(46-39-29)33(34,35)36)41(17-20(2)3)22-15-32(16-22)18-40(19-32)30(43)45-31(4,5)6/h8-14,20,22H,7,15-19H2,1-6H3,(H,37,39).
What are the key properties of tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 659.78 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]amino]anilino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 135152997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).