3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C29H26F3N3O3 — CID 69160680

IUPAC3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(NCc4ccccc4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C29H26F3N3O3/c1-37-21-13-19(14-22(16-21)38-2)27-23-9-6-10-24(23)28(36)35(34-27)26-15-20(11-12-25(26)29(30,31)32)33-17-18-7-4-3-5-8-18/h3-5,7-8,11-16,33H,6,9-10,17H2,1-2H3
InChIKeyBDDYPNCKZSEMGL-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.04
Rot. Bonds7

About 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69160680) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69160680
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(NCc4ccccc4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C29H26F3N3O3/c1-37-21-13-19(14-22(16-21)38-2)27-23-9-6-10-24(23)28(36)35(34-27)26-15-20(11-12-25(26)29(30,31)32)33-17-18-7-4-3-5-8-18/h3-5,7-8,11-16,33H,6,9-10,17H2,1-2H3
InChIKeyBDDYPNCKZSEMGL-UHFFFAOYSA-N
XLogP6.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69160680) is 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(OC)cc(-c2nn(-c3cc(NCc4ccccc4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1.
What is the InChIKey of 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is BDDYPNCKZSEMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-37-21-13-19(14-22(16-21)38-2)27-23-9-6-10-24(23)28(36)35(34-27)26-15-20(11-12-25(26)29(30,31)32)33-17-18-7-4-3-5-8-18/h3-5,7-8,11-16,33H,6,9-10,17H2,1-2H3.
What are the key properties of 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 521.54 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzylamino)-2-(trifluoromethyl)phenyl]-1-(3,5-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69160680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).