(2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C24H25F6NO4S — CID 59447381

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C1CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO4S/c1-21(2,36(34,35)19-10-6-9-18(15-19)23(25,26)27)16-11-13-31(14-12-16)20(32)22(33,24(28,29)30)17-7-4-3-5-8-17/h3-10,15-16,33H,11-14H2,1-2H3/t22-/m1/s1
InChIKeySIRCBEAVNSYWRC-JOCHJYFZSA-N
MW537.52 g/mol
LogP4.95
Rot. Bonds5

About (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447381) has the molecular formula C24H25F6NO4S and a molecular weight of 537.52 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59447381
Molecular FormulaC24H25F6NO4S
Molecular Weight537.52 g/mol
Exact Mass537.14
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C1CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO4S/c1-21(2,36(34,35)19-10-6-9-18(15-19)23(25,26)27)16-11-13-31(14-12-16)20(32)22(33,24(28,29)30)17-7-4-3-5-8-17/h3-10,15-16,33H,11-14H2,1-2H3/t22-/m1/s1
InChIKeySIRCBEAVNSYWRC-JOCHJYFZSA-N
XLogP4.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447381) is (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C1CCN(C(=O)[C@](O)(c2ccccc2)C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is SIRCBEAVNSYWRC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25F6NO4S/c1-21(2,36(34,35)19-10-6-9-18(15-19)23(25,26)27)16-11-13-31(14-12-16)20(32)22(33,24(28,29)30)17-7-4-3-5-8-17/h3-10,15-16,33H,11-14H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 537.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).