3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride

C20H22Cl2F3N3O — CID 171285015

IUPAC3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2c[nH]c3ccccc23)N2CCNCC2)cc1
InChIInChI=1S/C20H20F3N3O.2ClH/c21-20(22,23)27-15-7-5-14(6-8-15)19(26-11-9-24-10-12-26)17-13-25-18-4-2-1-3-16(17)18;;/h1-8,13,19,24-25H,9-12H2;2*1H/t19-;;/m1../s1
InChIKeyKVVQGYZRUXAFTQ-JQDLGSOUSA-N
MW448.32 g/mol
LogP4.90
Rot. Bonds4

About 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride

3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride (PubChem CID 171285015) has the molecular formula C20H22Cl2F3N3O and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
PubChem CID171285015
Molecular FormulaC20H22Cl2F3N3O
Molecular Weight448.32 g/mol
Exact Mass447.11
IUPAC Name3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2c[nH]c3ccccc23)N2CCNCC2)cc1
InChIInChI=1S/C20H20F3N3O.2ClH/c21-20(22,23)27-15-7-5-14(6-8-15)19(26-11-9-24-10-12-26)17-13-25-18-4-2-1-3-16(17)18;;/h1-8,13,19,24-25H,9-12H2;2*1H/t19-;;/m1../s1
InChIKeyKVVQGYZRUXAFTQ-JQDLGSOUSA-N
XLogP4.90
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171290955
5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171273749
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
CID 171288065
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171272639
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride?
The IUPAC name of 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride (CID 171285015) is 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride?
The canonical SMILES for 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc([C@H](c2c[nH]c3ccccc23)N2CCNCC2)cc1.
What is the InChIKey of 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride?
The InChIKey is KVVQGYZRUXAFTQ-JQDLGSOUSA-N. The full InChI is InChI=1S/C20H20F3N3O.2ClH/c21-20(22,23)27-15-7-5-14(6-8-15)19(26-11-9-24-10-12-26)17-13-25-18-4-2-1-3-16(17)18;;/h1-8,13,19,24-25H,9-12H2;2*1H/t19-;;/m1../s1.
What are the key properties of 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride?
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride has a molecular weight of 448.32 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 171285015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).