(2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C19H27F3N2O4S — CID 10526915

IUPAC(2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27F3N2O4S/c1-13-12-23(16(25)18(5,26)19(20,21)22)10-11-24(13)29(27,28)15-8-6-14(7-9-15)17(2,3)4/h6-9,13,26H,10-12H2,1-5H3/t13-,18-/m1/s1
InChIKeyXMILVXPPOUIKMM-FZKQIMNGSA-N
MW436.50 g/mol
LogP2.52
Rot. Bonds3

About (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 10526915) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID10526915
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name(2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27F3N2O4S/c1-13-12-23(16(25)18(5,26)19(20,21)22)10-11-24(13)29(27,28)15-8-6-14(7-9-15)17(2,3)4/h6-9,13,26H,10-12H2,1-5H3/t13-,18-/m1/s1
InChIKeyXMILVXPPOUIKMM-FZKQIMNGSA-N
XLogP2.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 10526915) is (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is XMILVXPPOUIKMM-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H27F3N2O4S/c1-13-12-23(16(25)18(5,26)19(20,21)22)10-11-24(13)29(27,28)15-8-6-14(7-9-15)17(2,3)4/h6-9,13,26H,10-12H2,1-5H3/t13-,18-/m1/s1.
What are the key properties of (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 436.50 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 10526915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).