1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine

C27H29F3N2O3S — CID 59127290

IUPAC1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine
SMILESCC(C)c1ccc(Cc2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2N2CCNCC2)cc1
InChIInChI=1S/C27H29F3N2O3S/c1-19(2)21-9-7-20(8-10-21)17-22-11-12-23(35-27(28,29)30)18-26(22)36(33,34)25-6-4-3-5-24(25)32-15-13-31-14-16-32/h3-12,18-19,31H,13-17H2,1-2H3
InChIKeySIFYBDHEAKTEPI-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.54
Rot. Bonds7

About 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine

1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine (PubChem CID 59127290) has the molecular formula C27H29F3N2O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine
PubChem CID59127290
Molecular FormulaC27H29F3N2O3S
Molecular Weight518.60 g/mol
Exact Mass518.19
IUPAC Name1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine
SMILESCC(C)c1ccc(Cc2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2N2CCNCC2)cc1
InChIInChI=1S/C27H29F3N2O3S/c1-19(2)21-9-7-20(8-10-21)17-22-11-12-23(35-27(28,29)30)18-26(22)36(33,34)25-6-4-3-5-24(25)32-15-13-31-14-16-32/h3-12,18-19,31H,13-17H2,1-2H3
InChIKeySIFYBDHEAKTEPI-UHFFFAOYSA-N
XLogP5.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 10345941
1-[2-(benzenesulfonyl)phenyl]piperazine
CID 11849201
1-(2-tert-butyl-4-propan-2-ylphenyl)piperazine
CID 173108524
1-[(1R)-2-fluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171182554
1-[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]-4-(trifluoromethoxy)benzene
CID 146530214
(2-piperazin-1-yl-5-propan-2-ylphenyl)methanol
CID 138530373
2-methyl-3-[2-(4-propan-2-ylphenyl)sulfanyl-5-(trifluoromethoxy)phenyl]sulfonylfuran
CID 142945804
1-[(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine
CID 171310343
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455
1-[4-(1-fluoroethyl)-2-(trifluoromethyl)phenyl]piperazine
CID 115051073
1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine
CID 150306260
1-[(1R)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]piperazine
CID 171170906

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine?
The IUPAC name of 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine (CID 59127290) is 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine.
What is the SMILES notation for 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine?
The canonical SMILES for 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine is CC(C)c1ccc(Cc2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2N2CCNCC2)cc1.
What is the InChIKey of 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine?
The InChIKey is SIFYBDHEAKTEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3S/c1-19(2)21-9-7-20(8-10-21)17-22-11-12-23(35-27(28,29)30)18-26(22)36(33,34)25-6-4-3-5-24(25)32-15-13-31-14-16-32/h3-12,18-19,31H,13-17H2,1-2H3.
What are the key properties of 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine?
1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine has a molecular weight of 518.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethoxy)phenyl]sulfonylphenyl]piperazine is sourced from PubChem (CID 59127290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).