(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine

C24H28F4N2O3S — CID 153320892

IUPAC(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(C[C@@H]3CC[C@@H](C(F)(F)F)OC3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H28F4N2O3S/c1-34(31,32)21-4-2-3-20(13-21)29-11-12-30(22(15-29)18-6-8-19(25)9-7-18)14-17-5-10-23(33-16-17)24(26,27)28/h2-4,6-9,13,17,22-23H,5,10-12,14-16H2,1H3/t17-,22+,23-/m0/s1
InChIKeyISUZFVXNJCGBJL-IMRHEYAYSA-N
MW500.56 g/mol
LogP4.45
Rot. Bonds5

About (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine

(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine (PubChem CID 153320892) has the molecular formula C24H28F4N2O3S and a molecular weight of 500.56 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine
PubChem CID153320892
Molecular FormulaC24H28F4N2O3S
Molecular Weight500.56 g/mol
Exact Mass500.18
IUPAC Name(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(C[C@@H]3CC[C@@H](C(F)(F)F)OC3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H28F4N2O3S/c1-34(31,32)21-4-2-3-20(13-21)29-11-12-30(22(15-29)18-6-8-19(25)9-7-18)14-17-5-10-23(33-16-17)24(26,27)28/h2-4,6-9,13,17,22-23H,5,10-12,14-16H2,1H3/t17-,22+,23-/m0/s1
InChIKeyISUZFVXNJCGBJL-IMRHEYAYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine?
The IUPAC name of (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine (CID 153320892) is (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine is CS(=O)(=O)c1cccc(N2CCN(C[C@@H]3CC[C@@H](C(F)(F)F)OC3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine?
The InChIKey is ISUZFVXNJCGBJL-IMRHEYAYSA-N. The full InChI is InChI=1S/C24H28F4N2O3S/c1-34(31,32)21-4-2-3-20(13-21)29-11-12-30(22(15-29)18-6-8-19(25)9-7-18)14-17-5-10-23(33-16-17)24(26,27)28/h2-4,6-9,13,17,22-23H,5,10-12,14-16H2,1H3/t17-,22+,23-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine?
(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine has a molecular weight of 500.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]piperazine is sourced from PubChem (CID 153320892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).