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

C23H21ClF3N5O3 — CID 25168909

IUPAC7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(-c3noc(CN4CCNCC4)n3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF3N5O3/c24-18-10-15(21-29-19(35-30-21)13-31-7-5-28-6-8-31)9-16-12-32(22(33)20(16)18)11-14-1-3-17(4-2-14)34-23(25,26)27/h1-4,9-10,28H,5-8,11-13H2
InChIKeySXEVHDWVUSEPGW-UHFFFAOYSA-N
MW507.90 g/mol
LogP3.85
Rot. Bonds6

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

7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 25168909) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID25168909
Molecular FormulaC23H21ClF3N5O3
Molecular Weight507.90 g/mol
Exact Mass507.13
IUPAC Name7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cc(-c3noc(CN4CCNCC4)n3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF3N5O3/c24-18-10-15(21-29-19(35-30-21)13-31-7-5-28-6-8-31)9-16-12-32(22(33)20(16)18)11-14-1-3-17(4-2-14)34-23(25,26)27/h1-4,9-10,28H,5-8,11-13H2
InChIKeySXEVHDWVUSEPGW-UHFFFAOYSA-N
XLogP3.85
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 25168909) is 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(Cl)cc(-c3noc(CN4CCNCC4)n3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is SXEVHDWVUSEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c24-18-10-15(21-29-19(35-30-21)13-31-7-5-28-6-8-31)9-16-12-32(22(33)20(16)18)11-14-1-3-17(4-2-14)34-23(25,26)27/h1-4,9-10,28H,5-8,11-13H2.
What are the key properties of 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 507.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 25168909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).