(2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine

C20H27F5N2 — CID 170433548

IUPAC(2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(C(F)(F)F)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H27F5N2/c1-13-12-27(14(2)11-26-13)18(16-7-9-19(21,22)10-8-16)15-3-5-17(6-4-15)20(23,24)25/h3-6,13-14,16,18,26H,7-12H2,1-2H3/t13-,14+,18?/m0/s1
InChIKeyBVONFHPHVOYNQT-BWLUYJDISA-N
MW390.44 g/mol
LogP5.25
Rot. Bonds3

About (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine

(2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine (PubChem CID 170433548) has the molecular formula C20H27F5N2 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine
PubChem CID170433548
Molecular FormulaC20H27F5N2
Molecular Weight390.44 g/mol
Exact Mass390.21
IUPAC Name(2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(C(F)(F)F)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H27F5N2/c1-13-12-27(14(2)11-26-13)18(16-7-9-19(21,22)10-8-16)15-3-5-17(6-4-15)20(23,24)25/h3-6,13-14,16,18,26H,7-12H2,1-2H3/t13-,14+,18?/m0/s1
InChIKeyBVONFHPHVOYNQT-BWLUYJDISA-N
XLogP5.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 64978991
(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 170433724
(2R,5S)-1-[(3,4-dichlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine
CID 170433872
2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 11565121
(2S)-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 70804072
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 86887618
1-(dicyclopropylmethyl)-2,5-dimethylpiperazine
CID 64937752
(4-tert-butylphenyl)-(4,4-difluorocyclohexyl)methanol
CID 105091802
propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
CID 156538836
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine
CID 176717060
(2R)-1-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 68931957
2-(2,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 112539241

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine (CID 170433548) is (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine is C[C@@H]1CN[C@@H](C)CN1C(c1ccc(C(F)(F)F)cc1)C1CCC(F)(F)CC1.
What is the InChIKey of (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine?
The InChIKey is BVONFHPHVOYNQT-BWLUYJDISA-N. The full InChI is InChI=1S/C20H27F5N2/c1-13-12-27(14(2)11-26-13)18(16-7-9-19(21,22)10-8-16)15-3-5-17(6-4-15)20(23,24)25/h3-6,13-14,16,18,26H,7-12H2,1-2H3/t13-,14+,18?/m0/s1.
What are the key properties of (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine?
(2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine has a molecular weight of 390.44 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(4,4-difluorocyclohexyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 170433548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).