1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

C20H21ClF4N2O4S — CID 4846783

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(O)COc2ccccc2F)CC1
InChIInChI=1S/C20H21ClF4N2O4S/c21-17-6-5-15(11-16(17)20(23,24)25)32(29,30)27-9-7-26(8-10-27)12-14(28)13-31-19-4-2-1-3-18(19)22/h1-6,11,14,28H,7-10,12-13H2
InChIKeyHOLCVZBTDUFTQB-UHFFFAOYSA-N
MW496.91 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (PubChem CID 4846783) has the molecular formula C20H21ClF4N2O4S and a molecular weight of 496.91 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
PubChem CID4846783
Molecular FormulaC20H21ClF4N2O4S
Molecular Weight496.91 g/mol
Exact Mass496.08
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(O)COc2ccccc2F)CC1
InChIInChI=1S/C20H21ClF4N2O4S/c21-17-6-5-15(11-16(17)20(23,24)25)32(29,30)27-9-7-26(8-10-27)12-14(28)13-31-19-4-2-1-3-18(19)22/h1-6,11,14,28H,7-10,12-13H2
InChIKeyHOLCVZBTDUFTQB-UHFFFAOYSA-N
XLogP3.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (CID 4846783) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(O)COc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The InChIKey is HOLCVZBTDUFTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N2O4S/c21-17-6-5-15(11-16(17)20(23,24)25)32(29,30)27-9-7-26(8-10-27)12-14(28)13-31-19-4-2-1-3-18(19)22/h1-6,11,14,28H,7-10,12-13H2.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol has a molecular weight of 496.91 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 4846783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).