ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine

C21H30F3N3O2 — CID 176922173

IUPACethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine
SMILESCC.COCCC1=CC(N2CCNCC2)=CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H24F3N3O2.C2H6/c1-26-13-7-17-14-16(24-11-8-23-9-12-24)6-10-25(17)15-2-4-18(5-3-15)27-19(20,21)22;1-2/h2-6,14,23H,7-13H2,1H3;1-2H3
InChIKeyFZQQICKDWXLLAD-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.14
Rot. Bonds6

About ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine

ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine (PubChem CID 176922173) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine.

Molecular Properties

Compound Nameethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine
PubChem CID176922173
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Nameethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine
SMILESCC.COCCC1=CC(N2CCNCC2)=CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H24F3N3O2.C2H6/c1-26-13-7-17-14-16(24-11-8-23-9-12-24)6-10-25(17)15-2-4-18(5-3-15)27-19(20,21)22;1-2/h2-6,14,23H,7-13H2,1H3;1-2H3
InChIKeyFZQQICKDWXLLAD-UHFFFAOYSA-N
XLogP4.14
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
1-[4-(2-methoxyethyl)phenyl]piperazine
CID 170986156
5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine
CID 176921582
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455
2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 66742759
1-[4-(trifluoromethoxy)phenyl]pyrazolidine
CID 141290039
1-[[4-[3-[4-(trifluoromethoxy)phenyl]propoxy]phenyl]methyl]piperazine
CID 141351579
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279194
1-[(1R)-2-fluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171182554
8-methoxy-8-(2-methoxyethyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decane
CID 66577922
1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazine;hydrochloride
CID 23133624

Frequently Asked Questions

What is the IUPAC name of ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine?
The IUPAC name of ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine (CID 176922173) is ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine.
What is the SMILES notation for ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine?
The canonical SMILES for ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine is CC.COCCC1=CC(N2CCNCC2)=CCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine?
The InChIKey is FZQQICKDWXLLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2.C2H6/c1-26-13-7-17-14-16(24-11-8-23-9-12-24)6-10-25(17)15-2-4-18(5-3-15)27-19(20,21)22;1-2/h2-6,14,23H,7-13H2,1H3;1-2H3.
What are the key properties of ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine?
ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine has a molecular weight of 413.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine is sourced from PubChem (CID 176922173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).