1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C24H30ClF3N4O2 — CID 160895754

IUPAC1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCc1cc(CN2CCC3(CCN(C(=O)OC(C)C(F)(F)F)CC3)C2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C24H30ClF3N4O2/c1-3-18-14-19(32(29-18)21-7-5-4-6-20(21)25)15-30-11-8-23(16-30)9-12-31(13-10-23)22(33)34-17(2)24(26,27)28/h4-7,14,17H,3,8-13,15-16H2,1-2H3
InChIKeyBEVKPDFWMYXMJD-UHFFFAOYSA-N
MW498.98 g/mol
LogP5.46
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 160895754) has the molecular formula C24H30ClF3N4O2 and a molecular weight of 498.98 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID160895754
Molecular FormulaC24H30ClF3N4O2
Molecular Weight498.98 g/mol
Exact Mass498.20
IUPAC Name1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCc1cc(CN2CCC3(CCN(C(=O)OC(C)C(F)(F)F)CC3)C2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C24H30ClF3N4O2/c1-3-18-14-19(32(29-18)21-7-5-4-6-20(21)25)15-30-11-8-23(16-30)9-12-31(13-10-23)22(33)34-17(2)24(26,27)28/h4-7,14,17H,3,8-13,15-16H2,1-2H3
InChIKeyBEVKPDFWMYXMJD-UHFFFAOYSA-N
XLogP5.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1,1,1,3,3,3-hexafluoropropan-2-yl 2-benzyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166650238
1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 157258141
1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157096185
N,N-diethylacetamide;N,N-diethylcyclopropanamine;bis(1,1,1-trifluoropropan-2-yl 2-[[2-amino-6-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate);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;1,1,1-trifluoropropan-2-yl 2-[[2-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 159551339
carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 161467741
1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
CID 160987142
benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium
CID 158479677
2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
CID 163647945
4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid
CID 154825666
1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157271213

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 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) is 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is CCc1cc(CN2CCC3(CCN(C(=O)OC(C)C(F)(F)F)CC3)C2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is BEVKPDFWMYXMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N4O2/c1-3-18-14-19(32(29-18)21-7-5-4-6-20(21)25)15-30-11-8-23(16-30)9-12-31(13-10-23)22(33)34-17(2)24(26,27)28/h4-7,14,17H,3,8-13,15-16H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 498.98 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 160895754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).