2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one

C34H46F3N3O2 — CID 70325974

IUPAC2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one
SMILESCCCCCCC(C)C(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C34H46F3N3O2/c1-3-4-5-7-11-26(2)33(42)27-15-16-28-24-40(25-29(28)22-27)32(41)14-8-6-9-17-38-18-20-39(21-19-38)31-13-10-12-30(23-31)34(35,36)37/h10,12-13,15-16,22-23,26H,3-9,11,14,17-21,24-25H2,1-2H3
InChIKeyFQIKVLLNCCCCMW-UHFFFAOYSA-N
MW585.76 g/mol
LogP7.72
Rot. Bonds14

About 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one

2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one (PubChem CID 70325974) has the molecular formula C34H46F3N3O2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one
PubChem CID70325974
Molecular FormulaC34H46F3N3O2
Molecular Weight585.76 g/mol
Exact Mass585.35
IUPAC Name2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one
SMILESCCCCCCC(C)C(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C34H46F3N3O2/c1-3-4-5-7-11-26(2)33(42)27-15-16-28-24-40(25-29(28)22-27)32(41)14-8-6-9-17-38-18-20-39(21-19-38)31-13-10-12-30(23-31)34(35,36)37/h10,12-13,15-16,22-23,26H,3-9,11,14,17-21,24-25H2,1-2H3
InChIKeyFQIKVLLNCCCCMW-UHFFFAOYSA-N
XLogP7.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
2-[4-(4-phenylpiperazin-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 600461
2-[2-(4-Phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 8597984
(3,4-Dimethylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1012371
4-Methylphenyl 4-[3-(trifluoromethyl)phenyl]piperazinyl ketone
CID 807901
2-[4-[4-(2,3-Difluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 145993896
2-[6-(4-Phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione
CID 164610562
5-[(4-benzylpiperazin-1-yl)carbonyl]-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 1263068
5-(4-(2-Fluorophenyl)piperazine-1-carbonyl)-2-(p-tolyl)isoindoline-1,3-dione
CID 1263070
3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2-methyl-2,3-dihydro-isoindol-1-one
CID 44283891
1-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one
CID 4282258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one?
The IUPAC name of 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one (CID 70325974) is 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one.
What is the SMILES notation for 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one?
The canonical SMILES for 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one is CCCCCCC(C)C(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.
What is the InChIKey of 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one?
The InChIKey is FQIKVLLNCCCCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F3N3O2/c1-3-4-5-7-11-26(2)33(42)27-15-16-28-24-40(25-29(28)22-27)32(41)14-8-6-9-17-38-18-20-39(21-19-38)31-13-10-12-30(23-31)34(35,36)37/h10,12-13,15-16,22-23,26H,3-9,11,14,17-21,24-25H2,1-2H3.
What are the key properties of 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one?
2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one has a molecular weight of 585.76 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one is sourced from PubChem (CID 70325974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).