tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C46H56F6N4O5S2 — CID 159166106

IUPACtert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(C(F)(F)F)cc3s2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2cc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C23H27F3N2O3S.C23H29F3N2O2S/c1-21(2,3)31-20(30)27-11-8-22(9-12-27)7-4-10-28(22)19(29)18-13-15-5-6-16(23(24,25)26)14-17(15)32-18;1-21(2,3)30-20(29)27-11-8-22(9-12-27)7-4-10-28(22)15-18-13-16-5-6-17(23(24,25)26)14-19(16)31-18/h5-6,13-14H,4,7-12H2,1-3H3;5-6,13-14H,4,7-12,15H2,1-3H3
InChIKeyKLCACRQJRBLDEC-UHFFFAOYSA-N
MW923.10 g/mol
LogP12.21
Rot. Bonds3

About tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 159166106) has the molecular formula C46H56F6N4O5S2 and a molecular weight of 923.10 g/mol. Its IUPAC name is tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID159166106
Molecular FormulaC46H56F6N4O5S2
Molecular Weight923.10 g/mol
Exact Mass922.36
IUPAC Nametert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(C(F)(F)F)cc3s2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2cc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C23H27F3N2O3S.C23H29F3N2O2S/c1-21(2,3)31-20(30)27-11-8-22(9-12-27)7-4-10-28(22)19(29)18-13-15-5-6-16(23(24,25)26)14-17(15)32-18;1-21(2,3)30-20(29)27-11-8-22(9-12-27)7-4-10-28(22)15-18-13-16-5-6-17(23(24,25)26)14-19(16)31-18/h5-6,13-14H,4,7-12H2,1-3H3;5-6,13-14H,4,7-12,15H2,1-3H3
InChIKeyKLCACRQJRBLDEC-UHFFFAOYSA-N
XLogP12.21
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.10
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 135388662
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde
CID 159766350
2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 153410809
1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159827634
1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-one
CID 66823529
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 145401336
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(4,4-dihydroxy-3,3-dimethylbut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155018004
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
2-bromo-4-methylbenzoic acid;tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(2-bromo-4-methylbenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 158585256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 159166106) is tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(C(F)(F)F)cc3s2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2cc3ccc(C(F)(F)F)cc3s2)CC1.
What is the InChIKey of tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is KLCACRQJRBLDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S.C23H29F3N2O2S/c1-21(2,3)31-20(30)27-11-8-22(9-12-27)7-4-10-28(22)19(29)18-13-15-5-6-16(23(24,25)26)14-17(15)32-18;1-21(2,3)30-20(29)27-11-8-22(9-12-27)7-4-10-28(22)15-18-13-16-5-6-17(23(24,25)26)14-19(16)31-18/h5-6,13-14H,4,7-12H2,1-3H3;5-6,13-14H,4,7-12,15H2,1-3H3.
What are the key properties of tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 923.10 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 159166106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).