4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

C31H29F3N6O — CID 172944915

IUPAC4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(N3CC(C)N(/C(=N\N)C(F)(F)F)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C31H29F3N6O/c1-19-16-39(29(41)27-6-4-5-26(28(19)27)23-9-7-22(15-35)8-10-23)25-13-11-24(12-14-25)38-17-20(2)40(21(3)18-38)30(37-36)31(32,33)34/h4-14,16,20-21H,17-18,36H2,1-3H3/b37-30-
InChIKeyPTZFWYGPEALETH-ONQIKCEGSA-N
MW558.61 g/mol
LogP5.57
Rot. Bonds3

About 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile (PubChem CID 172944915) has the molecular formula C31H29F3N6O and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
PubChem CID172944915
Molecular FormulaC31H29F3N6O
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(N3CC(C)N(/C(=N\N)C(F)(F)F)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C31H29F3N6O/c1-19-16-39(29(41)27-6-4-5-26(28(19)27)23-9-7-22(15-35)8-10-23)25-13-11-24(12-14-25)38-17-20(2)40(21(3)18-38)30(37-36)31(32,33)34/h4-14,16,20-21H,17-18,36H2,1-3H3/b37-30-
InChIKeyPTZFWYGPEALETH-ONQIKCEGSA-N
XLogP5.57
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 118407012
4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929776
4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929665
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
CID 118407267
4-[6-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-8-methyl-5-oxo-2,6-naphthyridin-1-yl]benzonitrile
CID 126518157
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970
5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
CID 139470813
4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide
CID 139470604
2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 139470820
4-[3-[6-[(3R)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518125
4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518129
2-(4-chlorophenyl)-5-hydroxy-4-methylisoquinolin-1-one
CID 118407458

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The IUPAC name of 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile (CID 172944915) is 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is Cc1cn(-c2ccc(N3CC(C)N(/C(=N\N)C(F)(F)F)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12.
What is the InChIKey of 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The InChIKey is PTZFWYGPEALETH-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O/c1-19-16-39(29(41)27-6-4-5-26(28(19)27)23-9-7-22(15-35)8-10-23)25-13-11-24(12-14-25)38-17-20(2)40(21(3)18-38)30(37-36)31(32,33)34/h4-14,16,20-21H,17-18,36H2,1-3H3/b37-30-.
What are the key properties of 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile has a molecular weight of 558.61 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is sourced from PubChem (CID 172944915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).