2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide

C20H18F6N2O4 — CID 18551233

IUPAC2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
SMILESCC(C)(CC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F6N2O4/c1-17(2,12-6-4-3-5-7-12)11-18(30,20(24,25)26)16(29)27-13-8-9-15(28(31)32)14(10-13)19(21,22)23/h3-10,30H,11H2,1-2H3,(H,27,29)
InChIKeyXPFWZZUUQROMGI-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.21
Rot. Bonds6

About 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide

2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide (PubChem CID 18551233) has the molecular formula C20H18F6N2O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
PubChem CID18551233
Molecular FormulaC20H18F6N2O4
Molecular Weight464.36 g/mol
Exact Mass464.12
IUPAC Name2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
SMILESCC(C)(CC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F6N2O4/c1-17(2,12-6-4-3-5-7-12)11-18(30,20(24,25)26)16(29)27-13-8-9-15(28(31)32)14(10-13)19(21,22)23/h3-10,30H,11H2,1-2H3,(H,27,29)
InChIKeyXPFWZZUUQROMGI-UHFFFAOYSA-N
XLogP5.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
The IUPAC name of 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide (CID 18551233) is 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide.
What is the SMILES notation for 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
The canonical SMILES for 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide is CC(C)(CC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
The InChIKey is XPFWZZUUQROMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4/c1-17(2,12-6-4-3-5-7-12)11-18(30,20(24,25)26)16(29)27-13-8-9-15(28(31)32)14(10-13)19(21,22)23/h3-10,30H,11H2,1-2H3,(H,27,29).
What are the key properties of 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide has a molecular weight of 464.36 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 18551233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).