(2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol

C19H19F7N2O3S2 — CID 57418438

IUPAC(2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIInChI=1S/C19H19F7N2O3S2/c1-11-10-27(14-4-3-12(20)9-13(14)18(21,22)23)7-8-28(11)33(30,31)16-6-5-15(32-16)17(2,29)19(24,25)26/h3-6,9,11,29H,7-8,10H2,1-2H3/t11-,17-/m1/s1
InChIKeyKMOODFIUONBYCX-PIGZYNQJSA-N
MW520.49 g/mol
LogP4.58
Rot. Bonds4

About (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol (PubChem CID 57418438) has the molecular formula C19H19F7N2O3S2 and a molecular weight of 520.49 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol
PubChem CID57418438
Molecular FormulaC19H19F7N2O3S2
Molecular Weight520.49 g/mol
Exact Mass520.07
IUPAC Name(2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIInChI=1S/C19H19F7N2O3S2/c1-11-10-27(14-4-3-12(20)9-13(14)18(21,22)23)7-8-28(11)33(30,31)16-6-5-15(32-16)17(2,29)19(24,25)26/h3-6,9,11,29H,7-8,10H2,1-2H3/t11-,17-/m1/s1
InChIKeyKMOODFIUONBYCX-PIGZYNQJSA-N
XLogP4.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol (CID 57418438) is (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol?
The InChIKey is KMOODFIUONBYCX-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H19F7N2O3S2/c1-11-10-27(14-4-3-12(20)9-13(14)18(21,22)23)7-8-28(11)33(30,31)16-6-5-15(32-16)17(2,29)19(24,25)26/h3-6,9,11,29H,7-8,10H2,1-2H3/t11-,17-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol has a molecular weight of 520.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]propan-2-ol is sourced from PubChem (CID 57418438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).