1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one

C19H24F6N2O — CID 90903203

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F6N2O/c1-2-3-4-5-17(28)27-8-6-26(7-9-27)13-14-10-15(18(20,21)22)12-16(11-14)19(23,24)25/h10-12H,2-9,13H2,1H3
InChIKeyWJWSNDPNPJWKOQ-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.95
Rot. Bonds6

About 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one (PubChem CID 90903203) has the molecular formula C19H24F6N2O and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
PubChem CID90903203
Molecular FormulaC19H24F6N2O
Molecular Weight410.40 g/mol
Exact Mass410.18
IUPAC Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F6N2O/c1-2-3-4-5-17(28)27-8-6-26(7-9-27)13-14-10-15(18(20,21)22)12-16(11-14)19(23,24)25/h10-12H,2-9,13H2,1H3
InChIKeyWJWSNDPNPJWKOQ-UHFFFAOYSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
CID 9474424
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid
CID 154602776

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one (CID 90903203) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one?
The InChIKey is WJWSNDPNPJWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N2O/c1-2-3-4-5-17(28)27-8-6-26(7-9-27)13-14-10-15(18(20,21)22)12-16(11-14)19(23,24)25/h10-12H,2-9,13H2,1H3.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one has a molecular weight of 410.40 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 90903203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).