2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride

C27H28ClF3N4O4 — CID 67747658

IUPAC2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(N)cc1)c1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.Cl
InChIInChI=1S/C27H27F3N4O4.ClH/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-33-21(18-7-5-4-6-8-18)13-14-22(26(33)38)34(17(3)35)20-11-9-19(31)10-12-20;/h4-14,16,24H,15,31H2,1-3H3,(H,32,36);1H
InChIKeyARXRCSZPNVGTDK-UHFFFAOYSA-N
MW564.99 g/mol
LogP4.48
Rot. Bonds8

About 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride

2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride (PubChem CID 67747658) has the molecular formula C27H28ClF3N4O4 and a molecular weight of 564.99 g/mol. Its IUPAC name is 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride
PubChem CID67747658
Molecular FormulaC27H28ClF3N4O4
Molecular Weight564.99 g/mol
Exact Mass564.18
IUPAC Name2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride
SMILESCC(=O)N(c1ccc(N)cc1)c1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.Cl
InChIInChI=1S/C27H27F3N4O4.ClH/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-33-21(18-7-5-4-6-8-18)13-14-22(26(33)38)34(17(3)35)20-11-9-19(31)10-12-20;/h4-14,16,24H,15,31H2,1-3H3,(H,32,36);1H
InChIKeyARXRCSZPNVGTDK-UHFFFAOYSA-N
XLogP4.48
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.99
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride?
The IUPAC name of 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride (CID 67747658) is 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride is CC(=O)N(c1ccc(N)cc1)c1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.Cl.
What is the InChIKey of 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride?
The InChIKey is ARXRCSZPNVGTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4.ClH/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-33-21(18-7-5-4-6-8-18)13-14-22(26(33)38)34(17(3)35)20-11-9-19(31)10-12-20;/h4-14,16,24H,15,31H2,1-3H3,(H,32,36);1H.
What are the key properties of 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride?
2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride has a molecular weight of 564.99 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-acetyl-4-aminoanilino)-2-oxo-6-phenyl-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 67747658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).