4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one

C24H25F3N4O — CID 156527073

IUPAC4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(C4CCNC(=O)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c1-13-18(5-4-6-21(13)24(25,26)27)14(2)29-23-20-11-16(17-9-10-28-22(32)12-17)7-8-19(20)15(3)30-31-23/h4-8,11,14,17H,9-10,12H2,1-3H3,(H,28,32)(H,29,31)/t14-,17?/m1/s1
InChIKeyPQUCRZXAUKZFGW-XPCCGILXSA-N
MW442.49 g/mol
LogP5.43
Rot. Bonds4

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

4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one (PubChem CID 156527073) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one.

Molecular Properties

Compound Name4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one
PubChem CID156527073
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(C4CCNC(=O)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c1-13-18(5-4-6-21(13)24(25,26)27)14(2)29-23-20-11-16(17-9-10-28-22(32)12-17)7-8-19(20)15(3)30-31-23/h4-8,11,14,17H,9-10,12H2,1-3H3,(H,28,32)(H,29,31)/t14-,17?/m1/s1
InChIKeyPQUCRZXAUKZFGW-XPCCGILXSA-N
XLogP5.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one?
The IUPAC name of 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one (CID 156527073) is 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one.
What is the SMILES notation for 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one?
The canonical SMILES for 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(C4CCNC(=O)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one?
The InChIKey is PQUCRZXAUKZFGW-XPCCGILXSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-13-18(5-4-6-21(13)24(25,26)27)14(2)29-23-20-11-16(17-9-10-28-22(32)12-17)7-8-19(20)15(3)30-31-23/h4-8,11,14,17H,9-10,12H2,1-3H3,(H,28,32)(H,29,31)/t14-,17?/m1/s1.
What are the key properties of 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one?
4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one has a molecular weight of 442.49 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperidin-2-one is sourced from PubChem (CID 156527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).