N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C21H19ClF3N5O3 — CID 55944718

IUPACN'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H19ClF3N5O3/c1-10(2)16(26-15-8-7-11(9-14(15)22)21(23,24)25)19(32)29-30-20(33)17-12-5-3-4-6-13(12)18(31)28-27-17/h3-10,16,26H,1-2H3,(H,28,31)(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeyHZPALBAPXFJFHF-INIZCTEOSA-N
MW481.86 g/mol
LogP3.49
Rot. Bonds5

About N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 55944718) has the molecular formula C21H19ClF3N5O3 and a molecular weight of 481.86 g/mol. Its IUPAC name is N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID55944718
Molecular FormulaC21H19ClF3N5O3
Molecular Weight481.86 g/mol
Exact Mass481.11
IUPAC NameN'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H19ClF3N5O3/c1-10(2)16(26-15-8-7-11(9-14(15)22)21(23,24)25)19(32)29-30-20(33)17-12-5-3-4-6-13(12)18(31)28-27-17/h3-10,16,26H,1-2H3,(H,28,31)(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeyHZPALBAPXFJFHF-INIZCTEOSA-N
XLogP3.49
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 4799558
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 25470788
2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 60619145
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112816
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112817
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 137269196
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide
CID 2123941
N-(4-fluoro-2-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18076741
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 55944718) is N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is HZPALBAPXFJFHF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3/c1-10(2)16(26-15-8-7-11(9-14(15)22)21(23,24)25)19(32)29-30-20(33)17-12-5-3-4-6-13(12)18(31)28-27-17/h3-10,16,26H,1-2H3,(H,28,31)(H,29,32)(H,30,33)/t16-/m0/s1.
What are the key properties of N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 481.86 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 55944718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).