1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

C25H30F3N3O — CID 11532392

IUPAC1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1Cc2ccccc2C1
InChIInChI=1S/C25H30F3N3O/c26-25(27,28)22-9-6-10-23(17-22)30-15-13-29(14-16-30)12-5-1-2-11-24(32)31-18-20-7-3-4-8-21(20)19-31/h3-4,6-10,17H,1-2,5,11-16,18-19H2
InChIKeySGAWHIAPSQNPJG-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.93
Rot. Bonds7

About 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 11532392) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
PubChem CID11532392
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1Cc2ccccc2C1
InChIInChI=1S/C25H30F3N3O/c26-25(27,28)22-9-6-10-23(17-22)30-15-13-29(14-16-30)12-5-1-2-11-24(32)31-18-20-7-3-4-8-21(20)19-31/h3-4,6-10,17H,1-2,5,11-16,18-19H2
InChIKeySGAWHIAPSQNPJG-UHFFFAOYSA-N
XLogP4.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 59799395
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-indol-2-one
CID 10157148
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 23369442
5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one
CID 143172204
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(6-naphthalen-1-yloxyhexyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3841599
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (CID 11532392) is 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The InChIKey is SGAWHIAPSQNPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O/c26-25(27,28)22-9-6-10-23(17-22)30-15-13-29(14-16-30)12-5-1-2-11-24(32)31-18-20-7-3-4-8-21(20)19-31/h3-4,6-10,17H,1-2,5,11-16,18-19H2.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 445.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 11532392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).