2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

C21H24F3N5O5 — CID 46538816

IUPAC2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCCCn1nc(C(=O)NNC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H24F3N5O5/c1-2-9-29-19(32)15-6-4-3-5-14(15)16(27-29)18(31)26-25-17(30)13-7-10-28(11-8-13)20(33)34-12-21(22,23)24/h3-6,13H,2,7-12H2,1H3,(H,25,30)(H,26,31)
InChIKeyVEDOJDPALLJOLT-UHFFFAOYSA-N
MW483.45 g/mol
LogP1.98
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 46538816) has the molecular formula C21H24F3N5O5 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID46538816
Molecular FormulaC21H24F3N5O5
Molecular Weight483.45 g/mol
Exact Mass483.17
IUPAC Name2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCCCn1nc(C(=O)NNC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H24F3N5O5/c1-2-9-29-19(32)15-6-4-3-5-14(15)16(27-29)18(31)26-25-17(30)13-7-10-28(11-8-13)20(33)34-12-21(22,23)24/h3-6,13H,2,7-12H2,1H3,(H,25,30)(H,26,31)
InChIKeyVEDOJDPALLJOLT-UHFFFAOYSA-N
XLogP1.98
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(cyclohex-3-ene-1-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 42888146
3-ethyl-N'-[1-(furan-2-carbonyl)piperidine-4-carbonyl]-4-oxophthalazine-1-carbohydrazide
CID 26281878
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46539232
4-oxo-N'-[2-(2-oxopyrrolidin-1-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327076
4-oxo-N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327071
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 27551825
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (CID 46538816) is 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is CCCn1nc(C(=O)NNC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2ccccc2c1=O.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VEDOJDPALLJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O5/c1-2-9-29-19(32)15-6-4-3-5-14(15)16(27-29)18(31)26-25-17(30)13-7-10-28(11-8-13)20(33)34-12-21(22,23)24/h3-6,13H,2,7-12H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46538816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).