2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol

C19H18F6N2O2S — CID 171301860

IUPAC2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol
SMILESOc1ccc(SC(F)(F)F)cc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C19H18F6N2O2S/c20-18(21,22)29-13-3-1-12(2-4-13)17(27-9-7-26-8-10-27)15-11-14(5-6-16(15)28)30-19(23,24)25/h1-6,11,17,26,28H,7-10H2/t17-/m1/s1
InChIKeyDRVUUOJJUNUSSC-QGZVFWFLSA-N
MW452.42 g/mol
LogP4.90
Rot. Bonds5

About 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol

2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol (PubChem CID 171301860) has the molecular formula C19H18F6N2O2S and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol.

Molecular Properties

Compound Name2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol
PubChem CID171301860
Molecular FormulaC19H18F6N2O2S
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol
SMILESOc1ccc(SC(F)(F)F)cc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C19H18F6N2O2S/c20-18(21,22)29-13-3-1-12(2-4-13)17(27-9-7-26-8-10-27)15-11-14(5-6-16(15)28)30-19(23,24)25/h1-6,11,17,26,28H,7-10H2/t17-/m1/s1
InChIKeyDRVUUOJJUNUSSC-QGZVFWFLSA-N
XLogP4.90
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
CID 171287430
4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
CID 171274039
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961
2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride
CID 171299355
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol?
The IUPAC name of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol (CID 171301860) is 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol.
What is the SMILES notation for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol?
The canonical SMILES for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol is Oc1ccc(SC(F)(F)F)cc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol?
The InChIKey is DRVUUOJJUNUSSC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18F6N2O2S/c20-18(21,22)29-13-3-1-12(2-4-13)17(27-9-7-26-8-10-27)15-11-14(5-6-16(15)28)30-19(23,24)25/h1-6,11,17,26,28H,7-10H2/t17-/m1/s1.
What are the key properties of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol?
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol has a molecular weight of 452.42 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol is sourced from PubChem (CID 171301860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).