2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide

C17H20ClF3N4O3 — CID 60619145

IUPAC2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NNC(=O)C(=O)NC1CC1
InChIInChI=1S/C17H20ClF3N4O3/c1-8(2)13(14(26)24-25-16(28)15(27)22-10-4-5-10)23-12-6-3-9(7-11(12)18)17(19,20)21/h3,6-8,10,13,23H,4-5H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/t13-/m0/s1
InChIKeyMZFDRFXONLFBRN-ZDUSSCGKSA-N
MW420.82 g/mol
LogP2.22
Rot. Bonds5

About 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide

2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 60619145) has the molecular formula C17H20ClF3N4O3 and a molecular weight of 420.82 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
PubChem CID60619145
Molecular FormulaC17H20ClF3N4O3
Molecular Weight420.82 g/mol
Exact Mass420.12
IUPAC Name2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NNC(=O)C(=O)NC1CC1
InChIInChI=1S/C17H20ClF3N4O3/c1-8(2)13(14(26)24-25-16(28)15(27)22-10-4-5-10)23-12-6-3-9(7-11(12)18)17(19,20)21/h3,6-8,10,13,23H,4-5H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/t13-/m0/s1
InChIKeyMZFDRFXONLFBRN-ZDUSSCGKSA-N
XLogP2.22
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 7564280
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide
CID 25485565
N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55944718
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 25470788
2-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylhydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 8841202
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 55939670
2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116424
2-[[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116423
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4833414
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 52716424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide?
The IUPAC name of 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide (CID 60619145) is 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide.
What is the SMILES notation for 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide?
The canonical SMILES for 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide is CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NNC(=O)C(=O)NC1CC1.
What is the InChIKey of 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide?
The InChIKey is MZFDRFXONLFBRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClF3N4O3/c1-8(2)13(14(26)24-25-16(28)15(27)22-10-4-5-10)23-12-6-3-9(7-11(12)18)17(19,20)21/h3,6-8,10,13,23H,4-5H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/t13-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide?
2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 420.82 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 60619145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).