3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid

C23H19F3N4O5 — CID 150578600

IUPAC3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)c1cn(Cc2ccccc2)nn1)N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C23H19F3N4O5/c24-23(25,26)35-17-10-6-15(7-11-17)21(32)30(16-8-9-16)19(22(33)34)20(31)18-13-29(28-27-18)12-14-4-2-1-3-5-14/h1-7,10-11,13,16,19H,8-9,12H2,(H,33,34)
InChIKeyINISVJVAUKJMOF-UHFFFAOYSA-N
MW488.42 g/mol
LogP3.17
Rot. Bonds9

About 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid

3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid (PubChem CID 150578600) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid
PubChem CID150578600
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)c1cn(Cc2ccccc2)nn1)N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C23H19F3N4O5/c24-23(25,26)35-17-10-6-15(7-11-17)21(32)30(16-8-9-16)19(22(33)34)20(31)18-13-29(28-27-18)12-14-4-2-1-3-5-14/h1-7,10-11,13,16,19H,8-9,12H2,(H,33,34)
InChIKeyINISVJVAUKJMOF-UHFFFAOYSA-N
XLogP3.17
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 134003826
ethyl 2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-(2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 67133087
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-benzyl-N-methyl-N-(2-methylcyclohexyl)triazole-4-carboxamide
CID 134020397
N,1-dibenzyl-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 55512888
(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 95627873
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
N-benzyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 25368105
N-benzyl-1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 26406270
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516705
N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 55845358

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid (CID 150578600) is 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid is O=C(O)C(C(=O)c1cn(Cc2ccccc2)nn1)N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid?
The InChIKey is INISVJVAUKJMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c24-23(25,26)35-17-10-6-15(7-11-17)21(32)30(16-8-9-16)19(22(33)34)20(31)18-13-29(28-27-18)12-14-4-2-1-3-5-14/h1-7,10-11,13,16,19H,8-9,12H2,(H,33,34).
What are the key properties of 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid?
3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid has a molecular weight of 488.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltriazol-4-yl)-2-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 150578600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).