(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H17F3N4O4 — CID 120950180

IUPAC(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c2C)cc1
InChIInChI=1S/C17H17F3N4O4/c1-9-14(21-22-24(9)10-3-5-11(28-2)6-4-10)15(25)23-7-12(16(26)27)13(8-23)17(18,19)20/h3-6,12-13H,7-8H2,1-2H3,(H,26,27)/t12-,13-/m1/s1
InChIKeyMJDUILFGOAZPAQ-CHWSQXEVSA-N
MW398.34 g/mol
LogP1.92
Rot. Bonds4

About (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950180) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950180
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c2C)cc1
InChIInChI=1S/C17H17F3N4O4/c1-9-14(21-22-24(9)10-3-5-11(28-2)6-4-10)15(25)23-7-12(16(26)27)13(8-23)17(18,19)20/h3-6,12-13H,7-8H2,1-2H3,(H,26,27)/t12-,13-/m1/s1
InChIKeyMJDUILFGOAZPAQ-CHWSQXEVSA-N
XLogP1.92
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951331
(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167914169
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950371
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 124589610
(4-methoxyphenyl)-[5-methyl-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methanone
CID 1489081
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120809189
(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950269
(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 136513162

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950180) is (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(-n2nnc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c2C)cc1.
What is the InChIKey of (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MJDUILFGOAZPAQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-9-14(21-22-24(9)10-3-5-11(28-2)6-4-10)15(25)23-7-12(16(26)27)13(8-23)17(18,19)20/h3-6,12-13H,7-8H2,1-2H3,(H,26,27)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).