1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C21H22ClF3N2O3S — CID 159827634

IUPAC1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cccc(Cl)c3s2)CC1)C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O3S/c1-13(21(23,24)25)30-19(29)26-10-7-20(8-11-26)6-3-9-27(20)18(28)16-12-14-4-2-5-15(22)17(14)31-16/h2,4-5,12-13H,3,6-11H2,1H3
InChIKeyUJGGDVFEJKQWCD-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.71
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 159827634) has the molecular formula C21H22ClF3N2O3S and a molecular weight of 474.93 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID159827634
Molecular FormulaC21H22ClF3N2O3S
Molecular Weight474.93 g/mol
Exact Mass474.10
IUPAC Name1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cccc(Cl)c3s2)CC1)C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O3S/c1-13(21(23,24)25)30-19(29)26-10-7-20(8-11-26)6-3-9-27(20)18(28)16-12-14-4-2-5-15(22)17(14)31-16/h2,4-5,12-13H,3,6-11H2,1H3
InChIKeyUJGGDVFEJKQWCD-UHFFFAOYSA-N
XLogP5.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161444092
1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157271213
1,1,1-trifluoropropan-2-yl 1-(1H-indole-5-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159270992
butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 135388662
2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid
CID 158179978
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
1,1,1,3,3,3-hexafluoropropan-2-yl 1-acetyl-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538557
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 160895754
1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 159551341
(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid
CID 164965545

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 159827634) is 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cccc(Cl)c3s2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is UJGGDVFEJKQWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3S/c1-13(21(23,24)25)30-19(29)26-10-7-20(8-11-26)6-3-9-27(20)18(28)16-12-14-4-2-5-15(22)17(14)31-16/h2,4-5,12-13H,3,6-11H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 474.93 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 159827634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).