3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole

C26H18F7N3O3S — CID 175373589

IUPAC3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1C(F)(F)F)N1CC[C@@H](n2ccc(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H18F7N3O3S/c27-21-20(26(31,32)33)25(24(30)23(29)22(21)28)40(37,38)35-12-10-16(14-35)36-13-11-19(34-36)15-6-8-18(9-7-15)39-17-4-2-1-3-5-17/h1-9,11,13,16H,10,12,14H2/t16-/m1/s1
InChIKeyWEKGWLCKRQBZHU-MRXNPFEDSA-N
MW585.50 g/mol
LogP6.55
Rot. Bonds6

About 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole

3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole (PubChem CID 175373589) has the molecular formula C26H18F7N3O3S and a molecular weight of 585.50 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole
PubChem CID175373589
Molecular FormulaC26H18F7N3O3S
Molecular Weight585.50 g/mol
Exact Mass585.10
IUPAC Name3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1C(F)(F)F)N1CC[C@@H](n2ccc(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H18F7N3O3S/c27-21-20(26(31,32)33)25(24(30)23(29)22(21)28)40(37,38)35-12-10-16(14-35)36-13-11-19(34-36)15-6-8-18(9-7-15)39-17-4-2-1-3-5-17/h1-9,11,13,16H,10,12,14H2/t16-/m1/s1
InChIKeyWEKGWLCKRQBZHU-MRXNPFEDSA-N
XLogP6.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole?
The IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole (CID 175373589) is 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole is O=S(=O)(c1c(F)c(F)c(F)c(F)c1C(F)(F)F)N1CC[C@@H](n2ccc(-c3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole?
The InChIKey is WEKGWLCKRQBZHU-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H18F7N3O3S/c27-21-20(26(31,32)33)25(24(30)23(29)22(21)28)40(37,38)35-12-10-16(14-35)36-13-11-19(34-36)15-6-8-18(9-7-15)39-17-4-2-1-3-5-17/h1-9,11,13,16H,10,12,14H2/t16-/m1/s1.
What are the key properties of 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole?
3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole has a molecular weight of 585.50 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]pyrazole is sourced from PubChem (CID 175373589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).