2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide

C27H25F3N4O6 — CID 22405561

IUPAC2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H25F3N4O6/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-33-21(18-6-4-3-5-7-18)13-12-20(26(33)38)31-22(35)14-17-8-10-19(11-9-17)34(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyDCTIHQHXPXRLOO-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.88
Rot. Bonds10

About 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide

2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide (PubChem CID 22405561) has the molecular formula C27H25F3N4O6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide
PubChem CID22405561
Molecular FormulaC27H25F3N4O6
Molecular Weight558.51 g/mol
Exact Mass558.17
IUPAC Name2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H25F3N4O6/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-33-21(18-6-4-3-5-7-18)13-12-20(26(33)38)31-22(35)14-17-8-10-19(11-9-17)34(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyDCTIHQHXPXRLOO-UHFFFAOYSA-N
XLogP3.88
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide (CID 22405561) is 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide?
The InChIKey is DCTIHQHXPXRLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O6/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-33-21(18-6-4-3-5-7-18)13-12-20(26(33)38)31-22(35)14-17-8-10-19(11-9-17)34(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide?
2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide has a molecular weight of 558.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]acetamide is sourced from PubChem (CID 22405561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).