[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C24H29F3N4O3 — CID 152820237

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCC3CN=NC3C1)C2
InChIInChI=1S/C24H29F3N4O3/c25-24(26,27)19-5-1-16(2-6-19)13-34-22(33)30-9-7-23(8-10-30)14-31(15-23)21(32)17-3-4-18-12-28-29-20(18)11-17/h1-2,5-6,17-18,20H,3-4,7-15H2
InChIKeySTJORZWGGGMJFL-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.52
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 152820237) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID152820237
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCC3CN=NC3C1)C2
InChIInChI=1S/C24H29F3N4O3/c25-24(26,27)19-5-1-16(2-6-19)13-34-22(33)30-9-7-23(8-10-30)14-31(15-23)21(32)17-3-4-18-12-28-29-20(18)11-17/h1-2,5-6,17-18,20H,3-4,7-15H2
InChIKeySTJORZWGGGMJFL-UHFFFAOYSA-N
XLogP4.52
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72714566
(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953926
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953944
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CID 101044684
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CID 108563054
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(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
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ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
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9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 152820237) is [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCC3CN=NC3C1)C2.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is STJORZWGGGMJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c25-24(26,27)19-5-1-16(2-6-19)13-34-22(33)30-9-7-23(8-10-30)14-31(15-23)21(32)17-3-4-18-12-28-29-20(18)11-17/h1-2,5-6,17-18,20H,3-4,7-15H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 152820237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).