2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one

C23H26F3N5O — CID 167227489

IUPAC2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32)30(3)29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyFVOIJMLGMBLWCM-OAHLLOKOSA-N
MW445.49 g/mol
LogP3.84
Rot. Bonds4

About 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one

2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one (PubChem CID 167227489) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one
PubChem CID167227489
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one
SMILESCc1c([C@@H](C)Nc2nn(C)c(=O)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32)30(3)29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyFVOIJMLGMBLWCM-OAHLLOKOSA-N
XLogP3.84
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one?
The IUPAC name of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one (CID 167227489) is 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one?
The canonical SMILES for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one is Cc1c([C@@H](C)Nc2nn(C)c(=O)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one?
The InChIKey is FVOIJMLGMBLWCM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32)30(3)29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/t15-/m1/s1.
What are the key properties of 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one?
2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one has a molecular weight of 445.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one is sourced from PubChem (CID 167227489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).