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

C25H29ClF3N3O — CID 59799386

IUPAC1-(4-chloro-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)N1Cc2cccc(Cl)c2C1
InChIInChI=1S/C25H29ClF3N3O/c26-23-9-4-6-19-17-32(18-22(19)23)24(33)10-2-1-3-11-30-12-14-31(15-13-30)21-8-5-7-20(16-21)25(27,28)29/h4-9,16H,1-3,10-15,17-18H2
InChIKeyQBWXJDADIDBLMN-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.58
Rot. Bonds7

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

1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 59799386) has the molecular formula C25H29ClF3N3O and a molecular weight of 479.97 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
PubChem CID59799386
Molecular FormulaC25H29ClF3N3O
Molecular Weight479.97 g/mol
Exact Mass479.20
IUPAC Name1-(4-chloro-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)N1Cc2cccc(Cl)c2C1
InChIInChI=1S/C25H29ClF3N3O/c26-23-9-4-6-19-17-32(18-22(19)23)24(33)10-2-1-3-11-30-12-14-31(15-13-30)21-8-5-7-20(16-21)25(27,28)29/h4-9,16H,1-3,10-15,17-18H2
InChIKeyQBWXJDADIDBLMN-UHFFFAOYSA-N
XLogP5.58
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (CID 59799386) is 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(4-chloro-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)N1Cc2cccc(Cl)c2C1.
What is the InChIKey of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The InChIKey is QBWXJDADIDBLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O/c26-23-9-4-6-19-17-32(18-22(19)23)24(33)10-2-1-3-11-30-12-14-31(15-13-30)21-8-5-7-20(16-21)25(27,28)29/h4-9,16H,1-3,10-15,17-18H2.
What are the key properties of 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 479.97 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 59799386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).