(2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol

C21H21F7N2O4S — CID 53495832

IUPAC(2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@](O)(CO)C(F)(F)F)c1
InChIInChI=1S/C21H21F7N2O4S/c1-13-11-29(18-6-5-15(22)10-17(18)20(23,24)25)7-8-30(13)35(33,34)16-4-2-3-14(9-16)19(32,12-31)21(26,27)28/h2-6,9-10,13,31-32H,7-8,11-12H2,1H3/t13-,19-/m1/s1
InChIKeyRIOPCRZKRRXBRJ-BFUOFWGJSA-N
MW530.46 g/mol
LogP3.49
Rot. Bonds5

About (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol

(2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol (PubChem CID 53495832) has the molecular formula C21H21F7N2O4S and a molecular weight of 530.46 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol
PubChem CID53495832
Molecular FormulaC21H21F7N2O4S
Molecular Weight530.46 g/mol
Exact Mass530.11
IUPAC Name(2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@](O)(CO)C(F)(F)F)c1
InChIInChI=1S/C21H21F7N2O4S/c1-13-11-29(18-6-5-15(22)10-17(18)20(23,24)25)7-8-30(13)35(33,34)16-4-2-3-14(9-16)19(32,12-31)21(26,27)28/h2-6,9-10,13,31-32H,7-8,11-12H2,1H3/t13-,19-/m1/s1
InChIKeyRIOPCRZKRRXBRJ-BFUOFWGJSA-N
XLogP3.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol?
The IUPAC name of (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol (CID 53495832) is (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@](O)(CO)C(F)(F)F)c1.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol?
The InChIKey is RIOPCRZKRRXBRJ-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H21F7N2O4S/c1-13-11-29(18-6-5-15(22)10-17(18)20(23,24)25)7-8-30(13)35(33,34)16-4-2-3-14(9-16)19(32,12-31)21(26,27)28/h2-6,9-10,13,31-32H,7-8,11-12H2,1H3/t13-,19-/m1/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol?
(2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol has a molecular weight of 530.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propane-1,2-diol is sourced from PubChem (CID 53495832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).