6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H18ClFN4O3 — CID 119174833

IUPAC6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN4O3/c1-10-15(21-22-24(10)11-2-3-14(20)13(19)8-11)16(25)23-6-4-18(5-7-23)9-12(18)17(26)27/h2-3,8,12H,4-7,9H2,1H3,(H,26,27)
InChIKeyCJRGMCJFJIRRJS-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.70
Rot. Bonds3

About 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174833) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174833
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18ClFN4O3/c1-10-15(21-22-24(10)11-2-3-14(20)13(19)8-11)16(25)23-6-4-18(5-7-23)9-12(18)17(26)27/h2-3,8,12H,4-7,9H2,1H3,(H,26,27)
InChIKeyCJRGMCJFJIRRJS-UHFFFAOYSA-N
XLogP2.70
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493022
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[2-[2-(dimethylamino)ethyl]morpholin-4-yl]methanone
CID 167967248
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677527
6-(4-chlorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175381
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 167821671
2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
CID 119205061
[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]methanone
CID 167819148
6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175288
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174833) is 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is CJRGMCJFJIRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c1-10-15(21-22-24(10)11-2-3-14(20)13(19)8-11)16(25)23-6-4-18(5-7-23)9-12(18)17(26)27/h2-3,8,12H,4-7,9H2,1H3,(H,26,27).
What are the key properties of 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 392.82 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).