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

C29H34F3N5O2 — CID 156526838

IUPAC[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C29H34F3N5O2/c1-18-23(5-4-6-26(18)29(30,31)32)19(2)33-27-25-17-22(7-8-24(25)20(3)34-35-27)36-11-13-37(14-12-36)28(38)21-9-15-39-16-10-21/h4-8,17,19,21H,9-16H2,1-3H3,(H,33,35)/t19-/m1/s1
InChIKeyGEWITZRHTQJJED-LJQANCHMSA-N
MW541.62 g/mol
LogP5.51
Rot. Bonds5

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

[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 156526838) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID156526838
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C29H34F3N5O2/c1-18-23(5-4-6-26(18)29(30,31)32)19(2)33-27-25-17-22(7-8-24(25)20(3)34-35-27)36-11-13-37(14-12-36)28(38)21-9-15-39-16-10-21/h4-8,17,19,21H,9-16H2,1-3H3,(H,33,35)/t19-/m1/s1
InChIKeyGEWITZRHTQJJED-LJQANCHMSA-N
XLogP5.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]piperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone (CID 156526838) is [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)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]piperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is GEWITZRHTQJJED-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-18-23(5-4-6-26(18)29(30,31)32)19(2)33-27-25-17-22(7-8-24(25)20(3)34-35-27)36-11-13-37(14-12-36)28(38)21-9-15-39-16-10-21/h4-8,17,19,21H,9-16H2,1-3H3,(H,33,35)/t19-/m1/s1.
What are the key properties of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 541.62 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 156526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).