1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine

C21H25F3N2O4 — CID 171287363

IUPAC1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(OC)c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C21H25F3N2O4/c1-27-16-12-17(28-2)19(18(13-16)29-3)20(26-10-8-25-9-11-26)14-4-6-15(7-5-14)30-21(22,23)24/h4-7,12-13,20,25H,8-11H2,1-3H3/t20-/m1/s1
InChIKeyUJELDOVZJKWRGO-HXUWFJFHSA-N
MW426.44 g/mol
LogP3.61
Rot. Bonds7

About 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine

1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine (PubChem CID 171287363) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
PubChem CID171287363
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(OC)c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(OC)c1
InChIInChI=1S/C21H25F3N2O4/c1-27-16-12-17(28-2)19(18(13-16)29-3)20(26-10-8-25-9-11-26)14-4-6-15(7-5-14)30-21(22,23)24/h4-7,12-13,20,25H,8-11H2,1-3H3/t20-/m1/s1
InChIKeyUJELDOVZJKWRGO-HXUWFJFHSA-N
XLogP3.61
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171278883
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171282593
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298661
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
6-chloro-3-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298621
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171298662

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine (CID 171287363) is 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine is COc1cc(OC)c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(OC)c1.
What is the InChIKey of 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine?
The InChIKey is UJELDOVZJKWRGO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-27-16-12-17(28-2)19(18(13-16)29-3)20(26-10-8-25-9-11-26)14-4-6-15(7-5-14)30-21(22,23)24/h4-7,12-13,20,25H,8-11H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine?
1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine has a molecular weight of 426.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 171287363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).