(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine

C23H26F4N2O3S — CID 118883520

IUPAC(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(CC3CCC(C(F)(F)F)O3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H26F4N2O3S/c1-33(30,31)20-4-2-3-18(13-20)28-11-12-29(14-19-9-10-22(32-19)23(25,26)27)21(15-28)16-5-7-17(24)8-6-16/h2-8,13,19,21-22H,9-12,14-15H2,1H3/t19?,21-,22?/m1/s1
InChIKeyAWZGAOQRIVTAJV-NJEKYYFSSA-N
MW486.53 g/mol
LogP4.20
Rot. Bonds5

About (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine

(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine (PubChem CID 118883520) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine
PubChem CID118883520
Molecular FormulaC23H26F4N2O3S
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(CC3CCC(C(F)(F)F)O3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C23H26F4N2O3S/c1-33(30,31)20-4-2-3-18(13-20)28-11-12-29(14-19-9-10-22(32-19)23(25,26)27)21(15-28)16-5-7-17(24)8-6-16/h2-8,13,19,21-22H,9-12,14-15H2,1H3/t19?,21-,22?/m1/s1
InChIKeyAWZGAOQRIVTAJV-NJEKYYFSSA-N
XLogP4.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.20
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-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine?
The IUPAC name of (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine (CID 118883520) is (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine is CS(=O)(=O)c1cccc(N2CCN(CC3CCC(C(F)(F)F)O3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine?
The InChIKey is AWZGAOQRIVTAJV-NJEKYYFSSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c1-33(30,31)20-4-2-3-18(13-20)28-11-12-29(14-19-9-10-22(32-19)23(25,26)27)21(15-28)16-5-7-17(24)8-6-16/h2-8,13,19,21-22H,9-12,14-15H2,1H3/t19?,21-,22?/m1/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine?
(2S)-2-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)-1-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine has a molecular weight of 486.53 g/mol, XLogP of 4.20, 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-[[5-(trifluoromethyl)oxolan-2-yl]methyl]piperazine is sourced from PubChem (CID 118883520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).