2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid

C18H21FN4O3 — CID 120545226

IUPAC2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cn(Cc3cccc(F)c3)nn2)CCCCC1C(=O)O
InChIInChI=1S/C18H21FN4O3/c1-18(8-3-2-7-14(18)17(25)26)20-16(24)15-11-23(22-21-15)10-12-5-4-6-13(19)9-12/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,20,24)(H,25,26)
InChIKeyUQFLISQBHYTNCW-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.23
Rot. Bonds5

About 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid

2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545226) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545226
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cn(Cc3cccc(F)c3)nn2)CCCCC1C(=O)O
InChIInChI=1S/C18H21FN4O3/c1-18(8-3-2-7-14(18)17(25)26)20-16(24)15-11-23(22-21-15)10-12-5-4-6-13(19)9-12/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,20,24)(H,25,26)
InChIKeyUQFLISQBHYTNCW-UHFFFAOYSA-N
XLogP2.23
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide
CID 97060940
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 164643101
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
CID 120615410
1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide
CID 75468783
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546441
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid (CID 120545226) is 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)c2cn(Cc3cccc(F)c3)nn2)CCCCC1C(=O)O.
What is the InChIKey of 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is UQFLISQBHYTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-18(8-3-2-7-14(18)17(25)26)20-16(24)15-11-23(22-21-15)10-12-5-4-6-13(19)9-12/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).