1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C20H23F3N2O2 — CID 171282593

IUPAC1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCOc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1C
InChIInChI=1S/C20H23F3N2O2/c1-14-13-16(5-8-18(14)26-2)19(25-11-9-24-10-12-25)15-3-6-17(7-4-15)27-20(21,22)23/h3-8,13,19,24H,9-12H2,1-2H3/t19-/m0/s1
InChIKeyUJYAAUIPMBJRSI-IBGZPJMESA-N
MW380.41 g/mol
LogP3.90
Rot. Bonds5

About 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171282593) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171282593
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCOc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1C
InChIInChI=1S/C20H23F3N2O2/c1-14-13-16(5-8-18(14)26-2)19(25-11-9-24-10-12-25)15-3-6-17(7-4-15)27-20(21,22)23/h3-8,13,19,24H,9-12H2,1-2H3/t19-/m0/s1
InChIKeyUJYAAUIPMBJRSI-IBGZPJMESA-N
XLogP3.90
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280909
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
CID 171287363
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171278883
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171282593) is 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is COc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1C.
What is the InChIKey of 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is UJYAAUIPMBJRSI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-14-13-16(5-8-18(14)26-2)19(25-11-9-24-10-12-25)15-3-6-17(7-4-15)27-20(21,22)23/h3-8,13,19,24H,9-12H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 380.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171282593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).