(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone

C27H23F3N4O — CID 25255940

IUPAC[(3R)-3-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C(F)(F)F)C(=O)C5=CC=CC=C5
InChIInChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
InChIKeyDEEQMQGTBCCINJ-GOSISDBHSA-N
MW476.50 g/mol
LogP5.50
Rot. Bonds3

About (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone

(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone (PubChem CID 25255940) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
PubChem CID25255940
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name[(3R)-3-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C(F)(F)F)C(=O)C5=CC=CC=C5
InChIInChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
InChIKeyDEEQMQGTBCCINJ-GOSISDBHSA-N
XLogP5.50
TPSA49.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity720

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Taladegib
CID 49848070
(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
(R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891199
(R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891200
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 2953198
1-[4-[4-(4-Methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
CID 2952514
4-fluoro-N-[1-[4-(4-methylphenyl)phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 145962113
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]butan-1-one
CID 2952822
Cyclohexyl-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 2953176
Phenyl(4-(4-phenylphthalazin-1-yl)piperazin-1-yl)methanone
CID 6407374
1-(4-Butyrylpiperazin-1-yl)-4-(4-methylphenyl)phthalazine
CID 6413099
Mlkl-IN-2
CID 7593182

Frequently Asked Questions

What is the IUPAC name of (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
The IUPAC name of (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone (CID 25255940) is [(3R)-3-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
The canonical SMILES for (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone is C[C@@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C(F)(F)F)C(=O)C5=CC=CC=C5.
What is the InChIKey of (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
The InChIKey is DEEQMQGTBCCINJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1.
What are the key properties of (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone has a molecular weight of 476.50 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone is sourced from PubChem (CID 25255940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).