1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

C24H26F3N5O — CID 156526879

IUPAC1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CC(=O)N(C)CC4C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O/c1-14-12-31(4)22(33)13-32(14)18-9-8-17-11-28-30-23(20(17)10-18)29-16(3)19-6-5-7-21(15(19)2)24(25,26)27/h5-11,14,16H,12-13H2,1-4H3,(H,29,30)/t14?,16-/m1/s1
InChIKeyLGWFEVONIUYSLL-BZSJEYESSA-N
MW457.50 g/mol
LogP4.80
Rot. Bonds4

About 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526879) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID156526879
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CC(=O)N(C)CC4C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O/c1-14-12-31(4)22(33)13-32(14)18-9-8-17-11-28-30-23(20(17)10-18)29-16(3)19-6-5-7-21(15(19)2)24(25,26)27/h5-11,14,16H,12-13H2,1-4H3,(H,29,30)/t14?,16-/m1/s1
InChIKeyLGWFEVONIUYSLL-BZSJEYESSA-N
XLogP4.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526879) is 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is Cc1c([C@@H](C)Nc2nncc3ccc(N4CC(=O)N(C)CC4C)cc23)cccc1C(F)(F)F.
What is the InChIKey of 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is LGWFEVONIUYSLL-BZSJEYESSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-14-12-31(4)22(33)13-32(14)18-9-8-17-11-28-30-23(20(17)10-18)29-16(3)19-6-5-7-21(15(19)2)24(25,26)27/h5-11,14,16H,12-13H2,1-4H3,(H,29,30)/t14?,16-/m1/s1.
What are the key properties of 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 457.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).