N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide

C27H18F6N2O4 — CID 140515165

IUPACN-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
SMILESO=C(NC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C(c1ccccc1)[N+](=O)[O-])c1ccco1
InChIInChI=1S/C27H18F6N2O4/c28-26(29,30)20-11-4-9-18(15-20)25(34-24(36)22-13-6-14-39-22,19-10-5-12-21(16-19)27(31,32)33)23(35(37)38)17-7-2-1-3-8-17/h1-16,23H,(H,34,36)
InChIKeyQHPVMKAAPGJUQO-UHFFFAOYSA-N
MW548.44 g/mol
LogP7.01
Rot. Bonds7

About N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide

N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide (PubChem CID 140515165) has the molecular formula C27H18F6N2O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
PubChem CID140515165
Molecular FormulaC27H18F6N2O4
Molecular Weight548.44 g/mol
Exact Mass548.12
IUPAC NameN-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
SMILESO=C(NC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C(c1ccccc1)[N+](=O)[O-])c1ccco1
InChIInChI=1S/C27H18F6N2O4/c28-26(29,30)20-11-4-9-18(15-20)25(34-24(36)22-13-6-14-39-22,19-10-5-12-21(16-19)27(31,32)33)23(35(37)38)17-7-2-1-3-8-17/h1-16,23H,(H,34,36)
InChIKeyQHPVMKAAPGJUQO-UHFFFAOYSA-N
XLogP7.01
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 57.01
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-[2-fluoro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 140515174
N-[1-oxo-1-[1-[3-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]furan-2-carboxamide
CID 51150523
[3-(trifluoromethyl)phenyl]methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 2427745
N-[1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 112762822
N-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 42561579
2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 58897891
4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87152451
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126386315
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]furan-2-carboxamide
CID 47932845
N'-[3-(trifluoromethyl)phenyl]sulfonylfuran-2-carbohydrazide
CID 8616858
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 59459002

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide (CID 140515165) is N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide is O=C(NC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C(c1ccccc1)[N+](=O)[O-])c1ccco1.
What is the InChIKey of N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide?
The InChIKey is QHPVMKAAPGJUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N2O4/c28-26(29,30)20-11-4-9-18(15-20)25(34-24(36)22-13-6-14-39-22,19-10-5-12-21(16-19)27(31,32)33)23(35(37)38)17-7-2-1-3-8-17/h1-16,23H,(H,34,36).
What are the key properties of N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide?
N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide has a molecular weight of 548.44 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 140515165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).