1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C16H24Cl2F3N3O — CID 154900642

IUPAC1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccccc1CN1CCN(C2CCNC2)CC1
InChIInChI=1S/C16H22F3N3O.2ClH/c17-16(18,19)23-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)14-5-6-20-11-14;;/h1-4,14,20H,5-12H2;2*1H
InChIKeyQYZDSTZNTNDVBX-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.91
Rot. Bonds4

About 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 154900642) has the molecular formula C16H24Cl2F3N3O and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID154900642
Molecular FormulaC16H24Cl2F3N3O
Molecular Weight402.29 g/mol
Exact Mass401.12
IUPAC Name1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccccc1CN1CCN(C2CCNC2)CC1
InChIInChI=1S/C16H22F3N3O.2ClH/c17-16(18,19)23-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)14-5-6-20-11-14;;/h1-4,14,20H,5-12H2;2*1H
InChIKeyQYZDSTZNTNDVBX-UHFFFAOYSA-N
XLogP2.91
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride
CID 154900689
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 98743088
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine
CID 74245091
N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 63297774
[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine
CID 30957595
1-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975773
(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 77080098
1-methyl-4-[[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methyl]piperazine
CID 77088709
5-methyl-1-piperidin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 119697678
9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843988

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 154900642) is 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccccc1CN1CCN(C2CCNC2)CC1.
What is the InChIKey of 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is QYZDSTZNTNDVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.2ClH/c17-16(18,19)23-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)14-5-6-20-11-14;;/h1-4,14,20H,5-12H2;2*1H.
What are the key properties of 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 402.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 154900642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).