4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole

C19H17F3N4O3S — CID 99987096

IUPAC4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H17F3N4O3S/c20-19(21,22)29-16-6-8-17(9-7-16)30(27,28)25-11-10-15(12-25)26-13-18(23-24-26)14-4-2-1-3-5-14/h1-9,13,15H,10-12H2/t15-/m1/s1
InChIKeyJDUWTEREDJFJRK-OAHLLOKOSA-N
MW438.43 g/mol
LogP3.48
Rot. Bonds5

About 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole

4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole (PubChem CID 99987096) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
PubChem CID99987096
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Name4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H17F3N4O3S/c20-19(21,22)29-16-6-8-17(9-7-16)30(27,28)25-11-10-15(12-25)26-13-18(23-24-26)14-4-2-1-3-5-14/h1-9,13,15H,10-12H2/t15-/m1/s1
InChIKeyJDUWTEREDJFJRK-OAHLLOKOSA-N
XLogP3.48
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 86264972
1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
CID 99987062
(3R)-N,N-dimethyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-sulfonamide
CID 99987115
1-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
CID 121150194
1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
CID 121150232
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121190809
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
(1-methylsulfonylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149930

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole (CID 99987096) is 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is JDUWTEREDJFJRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c20-19(21,22)29-16-6-8-17(9-7-16)30(27,28)25-11-10-15(12-25)26-13-18(23-24-26)14-4-2-1-3-5-14/h1-9,13,15H,10-12H2/t15-/m1/s1.
What are the key properties of 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole?
4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 438.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 99987096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).