1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid

C21H23F3N4O3 — CID 135384485

IUPAC1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)CC3)C2)n1
InChIInChI=1S/C21H23F3N4O3/c22-21(23,24)16-3-1-2-15(12-16)13-26-9-5-20(6-10-26)7-11-27(14-20)19(31)28-8-4-17(25-28)18(29)30/h1-4,8,12H,5-7,9-11,13-14H2,(H,29,30)
InChIKeyCRKICRZAYGGBPN-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.56
Rot. Bonds3

About 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid

1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384485) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384485
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)CC3)C2)n1
InChIInChI=1S/C21H23F3N4O3/c22-21(23,24)16-3-1-2-15(12-16)13-26-9-5-20(6-10-26)7-11-27(14-20)19(31)28-8-4-17(25-28)18(29)30/h1-4,8,12H,5-7,9-11,13-14H2,(H,29,30)
InChIKeyCRKICRZAYGGBPN-UHFFFAOYSA-N
XLogP3.56
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 135384365
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 139417629
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158085827
1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one
CID 163513441
3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 97449565
N-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
CID 142483104
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid (CID 135384485) is 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)CC3)C2)n1.
What is the InChIKey of 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is CRKICRZAYGGBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c22-21(23,24)16-3-1-2-15(12-16)13-26-9-5-20(6-10-26)7-11-27(14-20)19(31)28-8-4-17(25-28)18(29)30/h1-4,8,12H,5-7,9-11,13-14H2,(H,29,30).
What are the key properties of 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid?
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).