tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C35H40F3N5O3S — CID 178118858

IUPACtert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncs5)C5CCC5)c3)C4=O)C2)C1
InChIInChI=1S/C35H40F3N5O3S/c1-33(2,3)46-32(45)42-13-11-34(20-42)10-12-41(19-34)17-22-14-26-27(28(15-22)35(36,37)38)18-43(31(26)44)25-9-5-8-24(16-25)29(23-6-4-7-23)30-40-39-21-47-30/h5,8-9,14-16,21,23,29H,4,6-7,10-13,17-20H2,1-3H3/t29-,34+/m1/s1
InChIKeyLQGCVFPCKYZXDM-SJHOIFEDSA-N
MW667.80 g/mol
LogP7.48
Rot. Bonds6

About tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 178118858) has the molecular formula C35H40F3N5O3S and a molecular weight of 667.80 g/mol. Its IUPAC name is tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID178118858
Molecular FormulaC35H40F3N5O3S
Molecular Weight667.80 g/mol
Exact Mass667.28
IUPAC Nametert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncs5)C5CCC5)c3)C4=O)C2)C1
InChIInChI=1S/C35H40F3N5O3S/c1-33(2,3)46-32(45)42-13-11-34(20-42)10-12-41(19-34)17-22-14-26-27(28(15-22)35(36,37)38)18-43(31(26)44)25-9-5-8-24(16-25)29(23-6-4-7-23)30-40-39-21-47-30/h5,8-9,14-16,21,23,29H,4,6-7,10-13,17-20H2,1-3H3/t29-,34+/m1/s1
InChIKeyLQGCVFPCKYZXDM-SJHOIFEDSA-N
XLogP7.48
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate with MolForge

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Related Compounds

2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350465
2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350467
2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360910
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1R)-1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118693
2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118734
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118750
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118826
2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118893
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118931
6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118946
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 178119105
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119123

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 178118858) is tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc([C@H](c5nncs5)C5CCC5)c3)C4=O)C2)C1.
What is the InChIKey of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is LQGCVFPCKYZXDM-SJHOIFEDSA-N. The full InChI is InChI=1S/C35H40F3N5O3S/c1-33(2,3)46-32(45)42-13-11-34(20-42)10-12-41(19-34)17-22-14-26-27(28(15-22)35(36,37)38)18-43(31(26)44)25-9-5-8-24(16-25)29(23-6-4-7-23)30-40-39-21-47-30/h5,8-9,14-16,21,23,29H,4,6-7,10-13,17-20H2,1-3H3/t29-,34+/m1/s1.
What are the key properties of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 667.80 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 178118858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).