7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C26H24ClF3N4O2 — CID 91351499

IUPAC7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(C(c3ccccn3)N3CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24ClF3N4O2/c27-21-14-18(24(22-3-1-2-8-32-22)33-11-9-31-10-12-33)13-19-16-34(25(35)23(19)21)15-17-4-6-20(7-5-17)36-26(28,29)30/h1-8,13-14,24,31H,9-12,15-16H2
InChIKeyFTGYHAJIDGEHQU-UHFFFAOYSA-N
MW516.95 g/mol
LogP4.78
Rot. Bonds6

About 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 91351499) has the molecular formula C26H24ClF3N4O2 and a molecular weight of 516.95 g/mol. Its IUPAC name is 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID91351499
Molecular FormulaC26H24ClF3N4O2
Molecular Weight516.95 g/mol
Exact Mass516.15
IUPAC Name7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(C(c3ccccn3)N3CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24ClF3N4O2/c27-21-14-18(24(22-3-1-2-8-32-22)33-11-9-31-10-12-33)13-19-16-34(25(35)23(19)21)15-17-4-6-20(7-5-17)36-26(28,29)30/h1-8,13-14,24,31H,9-12,15-16H2
InChIKeyFTGYHAJIDGEHQU-UHFFFAOYSA-N
XLogP4.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 91351499) is 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(Cl)cc(C(c3ccccn3)N3CCNCC3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is FTGYHAJIDGEHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O2/c27-21-14-18(24(22-3-1-2-8-32-22)33-11-9-31-10-12-33)13-19-16-34(25(35)23(19)21)15-17-4-6-20(7-5-17)36-26(28,29)30/h1-8,13-14,24,31H,9-12,15-16H2.
What are the key properties of 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 516.95 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[piperazin-1-yl(pyridin-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 91351499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).