N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

C19H17F3N2O4 — CID 60567198

IUPACN-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)14-4-1-3-13(11-14)18(7-9-28-10-8-18)17(25)23-15-5-2-6-16(12-15)24(26)27/h1-6,11-12H,7-10H2,(H,23,25)
InChIKeyJFIITCIXTJJBKY-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.30
Rot. Bonds4

About N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 60567198) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
PubChem CID60567198
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC NameN-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)14-4-1-3-13(11-14)18(7-9-28-10-8-18)17(25)23-15-5-2-6-16(12-15)24(26)27/h1-6,11-12H,7-10H2,(H,23,25)
InChIKeyJFIITCIXTJJBKY-UHFFFAOYSA-N
XLogP4.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
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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Related Compounds

N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
N-(3-nitrophenyl)-4-thiophen-2-yloxane-4-carboxamide
CID 7243583
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
N-(3-nitrophenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 3120388
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 113198749
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 166186372
N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 55811816
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 60567198) is N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)C1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The InChIKey is JFIITCIXTJJBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)14-4-1-3-13(11-14)18(7-9-28-10-8-18)17(25)23-15-5-2-6-16(12-15)24(26)27/h1-6,11-12H,7-10H2,(H,23,25).
What are the key properties of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 60567198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).