(2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C26H34F3N3O4S2 — CID 123549209

IUPAC(2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)CN(C[C@@H]2CN(S(=O)(=O)c3ccccc3S)CCN2c2ccc([C@@](C)(O)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C26H34F3N3O4S2/c1-24(2)18-30(14-15-36-24)16-21-17-31(38(34,35)23-7-5-4-6-22(23)37)12-13-32(21)20-10-8-19(9-11-20)25(3,33)26(27,28)29/h4-11,21,33,37H,12-18H2,1-3H3/t21-,25-/m1/s1
InChIKeyYTRZHHKUHZUFOK-PXDATVDWSA-N
MW573.70 g/mol
LogP3.74
Rot. Bonds6

About (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123549209) has the molecular formula C26H34F3N3O4S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID123549209
Molecular FormulaC26H34F3N3O4S2
Molecular Weight573.70 g/mol
Exact Mass573.19
IUPAC Name(2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)CN(C[C@@H]2CN(S(=O)(=O)c3ccccc3S)CCN2c2ccc([C@@](C)(O)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C26H34F3N3O4S2/c1-24(2)18-30(14-15-36-24)16-21-17-31(38(34,35)23-7-5-4-6-22(23)37)12-13-32(21)20-10-8-19(9-11-20)25(3,33)26(27,28)29/h4-11,21,33,37H,12-18H2,1-3H3/t21-,25-/m1/s1
InChIKeyYTRZHHKUHZUFOK-PXDATVDWSA-N
XLogP3.74
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 123549209) is (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC1(C)CN(C[C@@H]2CN(S(=O)(=O)c3ccccc3S)CCN2c2ccc([C@@](C)(O)C(F)(F)F)cc2)CCO1.
What is the InChIKey of (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is YTRZHHKUHZUFOK-PXDATVDWSA-N. The full InChI is InChI=1S/C26H34F3N3O4S2/c1-24(2)18-30(14-15-36-24)16-21-17-31(38(34,35)23-7-5-4-6-22(23)37)12-13-32(21)20-10-8-19(9-11-20)25(3,33)26(27,28)29/h4-11,21,33,37H,12-18H2,1-3H3/t21-,25-/m1/s1.
What are the key properties of (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 573.70 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2R)-2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123549209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).