2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

C20H18F6N2O — CID 19599716

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N2O/c21-19(22,23)15-10-14(11-16(12-15)20(24,25)26)13-27-6-8-28(9-7-27)17-4-2-1-3-5-18(17)29/h1-5,10-12H,6-9,13H2
InChIKeyDHEPNDOFQHWTNT-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.41
Rot. Bonds3

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 19599716) has the molecular formula C20H18F6N2O and a molecular weight of 416.37 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID19599716
Molecular FormulaC20H18F6N2O
Molecular Weight416.37 g/mol
Exact Mass416.13
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N2O/c21-19(22,23)15-10-14(11-16(12-15)20(24,25)26)13-27-6-8-28(9-7-27)17-4-2-1-3-5-18(17)29/h1-5,10-12H,6-9,13H2
InChIKeyDHEPNDOFQHWTNT-UHFFFAOYSA-N
XLogP4.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
CID 142814908
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 37101752
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029286
4-[(E)-2-[2-(4-benzylpiperazin-1-yl)phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 10433366
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109813
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 37113340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one (CID 19599716) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is O=c1cccccc1N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is DHEPNDOFQHWTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O/c21-19(22,23)15-10-14(11-16(12-15)20(24,25)26)13-27-6-8-28(9-7-27)17-4-2-1-3-5-18(17)29/h1-5,10-12H,6-9,13H2.
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 416.37 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 19599716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).