N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride

C43H48ClF4N7O7 — CID 161131451

IUPACN-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride
SMILESCc1ccc(CC(N)C(=O)O)cc1.Cc1ccc(CC(N)C(O)C(N)=O)cc1.Cl.Cn1cc(C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)C(N)=O)c(-c2ccccc2F)n1
InChIInChI=1S/C22H18F4N4O3.C11H16N2O2.C10H13NO2.ClH/c1-30-11-15(18(29-30)14-4-2-3-5-16(14)23)21(33)28-17(19(31)20(27)32)10-12-6-8-13(9-7-12)22(24,25)26;1-7-2-4-8(5-3-7)6-9(12)10(14)11(13)15;1-7-2-4-8(5-3-7)6-9(11)10(12)13;/h2-9,11,17H,10H2,1H3,(H2,27,32)(H,28,33);2-5,9-10,14H,6,12H2,1H3,(H2,13,15);2-5,9H,6,11H2,1H3,(H,12,13);1H
InChIKeyYUKMGIURRBPTLW-UHFFFAOYSA-N
MW886.34 g/mol
LogP3.72
Rot. Bonds14

About N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride

N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride (PubChem CID 161131451) has the molecular formula C43H48ClF4N7O7 and a molecular weight of 886.34 g/mol. Its IUPAC name is N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound NameN-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride
PubChem CID161131451
Molecular FormulaC43H48ClF4N7O7
Molecular Weight886.34 g/mol
Exact Mass885.32
IUPAC NameN-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride
SMILESCc1ccc(CC(N)C(=O)O)cc1.Cc1ccc(CC(N)C(O)C(N)=O)cc1.Cl.Cn1cc(C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)C(N)=O)c(-c2ccccc2F)n1
InChIInChI=1S/C22H18F4N4O3.C11H16N2O2.C10H13NO2.ClH/c1-30-11-15(18(29-30)14-4-2-3-5-16(14)23)21(33)28-17(19(31)20(27)32)10-12-6-8-13(9-7-12)22(24,25)26;1-7-2-4-8(5-3-7)6-9(12)10(14)11(13)15;1-7-2-4-8(5-3-7)6-9(11)10(12)13;/h2-9,11,17H,10H2,1H3,(H2,27,32)(H,28,33);2-5,9-10,14H,6,12H2,1H3,(H2,13,15);2-5,9H,6,11H2,1H3,(H,12,13);1H
InChIKeyYUKMGIURRBPTLW-UHFFFAOYSA-N
XLogP3.72
TPSA259.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.34
LogP ≤ 53.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride?
The IUPAC name of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride (CID 161131451) is N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride is Cc1ccc(CC(N)C(=O)O)cc1.Cc1ccc(CC(N)C(O)C(N)=O)cc1.Cl.Cn1cc(C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)C(N)=O)c(-c2ccccc2F)n1.
What is the InChIKey of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride?
The InChIKey is YUKMGIURRBPTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3.C11H16N2O2.C10H13NO2.ClH/c1-30-11-15(18(29-30)14-4-2-3-5-16(14)23)21(33)28-17(19(31)20(27)32)10-12-6-8-13(9-7-12)22(24,25)26;1-7-2-4-8(5-3-7)6-9(12)10(14)11(13)15;1-7-2-4-8(5-3-7)6-9(11)10(12)13;/h2-9,11,17H,10H2,1H3,(H2,27,32)(H,28,33);2-5,9-10,14H,6,12H2,1H3,(H2,13,15);2-5,9H,6,11H2,1H3,(H,12,13);1H.
What are the key properties of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride?
N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride has a molecular weight of 886.34 g/mol, XLogP of 3.72, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3,4-dioxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-(4-methylphenyl)butanamide;2-amino-3-(4-methylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 161131451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).