1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C23H27F3N4O5 — CID 166325665

IUPAC1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-c2cn(CCCOC3CCC3)nn2)ccc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C23H27F3N4O5/c1-34-19-12-15(18-13-30(28-27-18)9-3-11-35-16-4-2-5-16)6-7-17(19)20(31)29-10-8-22(14-29,21(32)33)23(24,25)26/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,32,33)
InChIKeyKMHUJBYWXZSTPI-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.39
Rot. Bonds9

About 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 166325665) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID166325665
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Name1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-c2cn(CCCOC3CCC3)nn2)ccc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C23H27F3N4O5/c1-34-19-12-15(18-13-30(28-27-18)9-3-11-35-16-4-2-5-16)6-7-17(19)20(31)29-10-8-22(14-29,21(32)33)23(24,25)26/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,32,33)
InChIKeyKMHUJBYWXZSTPI-UHFFFAOYSA-N
XLogP3.39
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate
CID 167943497
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
(3S)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129379117
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862
3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 107323662
3-amino-1-(3-methoxypyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323207
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
(2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 164640341

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 166325665) is 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cc(-c2cn(CCCOC3CCC3)nn2)ccc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KMHUJBYWXZSTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c1-34-19-12-15(18-13-30(28-27-18)9-3-11-35-16-4-2-5-16)6-7-17(19)20(31)29-10-8-22(14-29,21(32)33)23(24,25)26/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,32,33).
What are the key properties of 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 496.49 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166325665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).