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

C22H22F3N5O — CID 156527016

IUPAC4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O/c1-13-17(4-3-5-19(13)22(23,24)25)14(2)28-21-18-10-16(7-6-15(18)11-27-29-21)30-9-8-26-20(31)12-30/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,26,31)(H,28,29)/t14-/m1/s1
InChIKeyIUDWERCSAMYORR-CQSZACIVSA-N
MW429.45 g/mol
LogP4.07
Rot. Bonds4

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

4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156527016) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID156527016
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O/c1-13-17(4-3-5-19(13)22(23,24)25)14(2)28-21-18-10-16(7-6-15(18)11-27-29-21)30-9-8-26-20(31)12-30/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,26,31)(H,28,29)/t14-/m1/s1
InChIKeyIUDWERCSAMYORR-CQSZACIVSA-N
XLogP4.07
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156527016) is 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is Cc1c([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is IUDWERCSAMYORR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-13-17(4-3-5-19(13)22(23,24)25)14(2)28-21-18-10-16(7-6-15(18)11-27-29-21)30-9-8-26-20(31)12-30/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,26,31)(H,28,29)/t14-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 429.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156527016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).