1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C20H17F9N2O — CID 171292369

IUPAC1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C20H17F9N2O/c21-18(22,23)13-3-6-16(19(24,25)26)15(11-13)17(31-9-7-30-8-10-31)12-1-4-14(5-2-12)32-20(27,28)29/h1-6,11,17,30H,7-10H2/t17-/m1/s1
InChIKeyXNGKNTSIPMHWLX-QGZVFWFLSA-N
MW472.35 g/mol
LogP5.62
Rot. Bonds4

About 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171292369) has the molecular formula C20H17F9N2O and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171292369
Molecular FormulaC20H17F9N2O
Molecular Weight472.35 g/mol
Exact Mass472.12
IUPAC Name1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)N2CCNCC2)cc1
InChIInChI=1S/C20H17F9N2O/c21-18(22,23)13-3-6-16(19(24,25)26)15(11-13)17(31-9-7-30-8-10-31)12-1-4-14(5-2-12)32-20(27,28)29/h1-6,11,17,30H,7-10H2/t17-/m1/s1
InChIKeyXNGKNTSIPMHWLX-QGZVFWFLSA-N
XLogP5.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171292758
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-[4-fluoro-2-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292497
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283521
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
CID 171287430
4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301901
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
1-[(R)-(5-chloro-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171288093

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171292369) is 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccc([C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is XNGKNTSIPMHWLX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17F9N2O/c21-18(22,23)13-3-6-16(19(24,25)26)15(11-13)17(31-9-7-30-8-10-31)12-1-4-14(5-2-12)32-20(27,28)29/h1-6,11,17,30H,7-10H2/t17-/m1/s1.
What are the key properties of 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 472.35 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171292369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).