3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine

C23H19ClF4N2O3S — CID 142666592

IUPAC3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine
SMILESCON1CC(c2ccccc2F)C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19ClF4N2O3S/c1-33-29-14-20(19-4-2-3-5-21(19)25)22(15-6-10-17(24)11-7-15)30(29)34(31,32)18-12-8-16(9-13-18)23(26,27)28/h2-13,20,22H,14H2,1H3
InChIKeyCNPIXRPSZNBEFI-UHFFFAOYSA-N
MW514.93 g/mol
LogP5.81
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine

3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine (PubChem CID 142666592) has the molecular formula C23H19ClF4N2O3S and a molecular weight of 514.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine
PubChem CID142666592
Molecular FormulaC23H19ClF4N2O3S
Molecular Weight514.93 g/mol
Exact Mass514.07
IUPAC Name3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine
SMILESCON1CC(c2ccccc2F)C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19ClF4N2O3S/c1-33-29-14-20(19-4-2-3-5-21(19)25)22(15-6-10-17(24)11-7-15)30(29)34(31,32)18-12-8-16(9-13-18)23(26,27)28/h2-13,20,22H,14H2,1H3
InChIKeyCNPIXRPSZNBEFI-UHFFFAOYSA-N
XLogP5.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.93
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine (CID 142666592) is 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine is CON1CC(c2ccccc2F)C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine?
The InChIKey is CNPIXRPSZNBEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N2O3S/c1-33-29-14-20(19-4-2-3-5-21(19)25)22(15-6-10-17(24)11-7-15)30(29)34(31,32)18-12-8-16(9-13-18)23(26,27)28/h2-13,20,22H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine?
3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine has a molecular weight of 514.93 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-methoxy-2-[4-(trifluoromethyl)phenyl]sulfonylpyrazolidine is sourced from PubChem (CID 142666592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).