1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

C19H28ClF3N2O — CID 171167987

IUPAC1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](C1CCCCC1)N1CCNCC1.Cl
InChIInChI=1S/C19H27F3N2O.ClH/c1-25-17-13-15(19(20,21)22)7-8-16(17)18(14-5-3-2-4-6-14)24-11-9-23-10-12-24;/h7-8,13-14,18,23H,2-6,9-12H2,1H3;1H/t18-;/m0./s1
InChIKeyMWRVNNDFBQWURW-FERBBOLQSA-N
MW392.89 g/mol
LogP4.66
Rot. Bonds4

About 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride

1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (PubChem CID 171167987) has the molecular formula C19H28ClF3N2O and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
PubChem CID171167987
Molecular FormulaC19H28ClF3N2O
Molecular Weight392.89 g/mol
Exact Mass392.18
IUPAC Name1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](C1CCCCC1)N1CCNCC1.Cl
InChIInChI=1S/C19H27F3N2O.ClH/c1-25-17-13-15(19(20,21)22)7-8-16(17)18(14-5-3-2-4-6-14)24-11-9-23-10-12-24;/h7-8,13-14,18,23H,2-6,9-12H2,1H3;1H/t18-;/m0./s1
InChIKeyMWRVNNDFBQWURW-FERBBOLQSA-N
XLogP4.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171181597
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181596
1-[(R)-cyclopropyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171296994
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552
1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171278973
1-[(S)-cyclohexyl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 171274762
1-[(S)-cyclohexyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171165291
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171170667
1-[(R)-cyclopentyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171170170
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970
1-[(S)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179588

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride (CID 171167987) is 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is COc1cc(C(F)(F)F)ccc1[C@H](C1CCCCC1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is MWRVNNDFBQWURW-FERBBOLQSA-N. The full InChI is InChI=1S/C19H27F3N2O.ClH/c1-25-17-13-15(19(20,21)22)7-8-16(17)18(14-5-3-2-4-6-14)24-11-9-23-10-12-24;/h7-8,13-14,18,23H,2-6,9-12H2,1H3;1H/t18-;/m0./s1.
What are the key properties of 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride?
1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171167987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).