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

C18H14F6N2O4 — CID 10410749

IUPAC2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F6N2O4/c19-17(20,21)13-10-12(6-7-14(13)26(29)30)25-15(27)16(28,18(22,23)24)9-8-11-4-2-1-3-5-11/h1-7,10,28H,8-9H2,(H,25,27)
InChIKeyCQEBOIFZPVNQBF-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.48
Rot. Bonds6

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

2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide (PubChem CID 10410749) has the molecular formula C18H14F6N2O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide
PubChem CID10410749
Molecular FormulaC18H14F6N2O4
Molecular Weight436.31 g/mol
Exact Mass436.09
IUPAC Name2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F6N2O4/c19-17(20,21)13-10-12(6-7-14(13)26(29)30)25-15(27)16(28,18(22,23)24)9-8-11-4-2-1-3-5-11/h1-7,10,28H,8-9H2,(H,25,27)
InChIKeyCQEBOIFZPVNQBF-UHFFFAOYSA-N
XLogP4.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.48
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-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide?
The IUPAC name of 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide (CID 10410749) is 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide.
What is the SMILES notation for 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide?
The canonical SMILES for 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide is O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(CCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide?
The InChIKey is CQEBOIFZPVNQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O4/c19-17(20,21)13-10-12(6-7-14(13)26(29)30)25-15(27)16(28,18(22,23)24)9-8-11-4-2-1-3-5-11/h1-7,10,28H,8-9H2,(H,25,27).
What are the key properties of 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide?
2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide has a molecular weight of 436.31 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 10410749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).