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

C21H21Cl2F3N4O3 — CID 135384047

IUPAC4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)N2CCC3(CCN(Cc4cccc(Cl)c4C(F)(F)F)C3)CC2)cc1Cl
InChIInChI=1S/C21H21Cl2F3N4O3/c22-14-3-1-2-13(16(14)21(24,25)26)10-28-7-4-20(12-28)5-8-29(9-6-20)19(33)30-11-15(23)17(27-30)18(31)32/h1-3,11H,4-10,12H2,(H,31,32)
InChIKeyPZKVMXRZKIFFRX-UHFFFAOYSA-N
MW505.32 g/mol
LogP4.86
Rot. Bonds3

About 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384047) has the molecular formula C21H21Cl2F3N4O3 and a molecular weight of 505.32 g/mol. Its IUPAC name is 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384047
Molecular FormulaC21H21Cl2F3N4O3
Molecular Weight505.32 g/mol
Exact Mass504.09
IUPAC Name4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)N2CCC3(CCN(Cc4cccc(Cl)c4C(F)(F)F)C3)CC2)cc1Cl
InChIInChI=1S/C21H21Cl2F3N4O3/c22-14-3-1-2-13(16(14)21(24,25)26)10-28-7-4-20(12-28)5-8-29(9-6-20)19(33)30-11-15(23)17(27-30)18(31)32/h1-3,11H,4-10,12H2,(H,31,32)
InChIKeyPZKVMXRZKIFFRX-UHFFFAOYSA-N
XLogP4.86
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 135384047) is 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(C(=O)N2CCC3(CCN(Cc4cccc(Cl)c4C(F)(F)F)C3)CC2)cc1Cl.
What is the InChIKey of 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is PZKVMXRZKIFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N4O3/c22-14-3-1-2-13(16(14)21(24,25)26)10-28-7-4-20(12-28)5-8-29(9-6-20)19(33)30-11-15(23)17(27-30)18(31)32/h1-3,11H,4-10,12H2,(H,31,32).
What are the key properties of 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 505.32 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).