N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide

C22H19F3N4O5 — CID 55505726

IUPACN-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C22H19F3N4O5/c23-22(24,25)15-5-8-17(18(12-15)29(32)33)26-10-9-20(30)27-13-14-3-6-16(7-4-14)28-21(31)19-2-1-11-34-19/h1-8,11-12,26H,9-10,13H2,(H,27,30)(H,28,31)
InChIKeyPMERZNXRADFWEO-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.58
Rot. Bonds9

About N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide

N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide (PubChem CID 55505726) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
PubChem CID55505726
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC NameN-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C22H19F3N4O5/c23-22(24,25)15-5-8-17(18(12-15)29(32)33)26-10-9-20(30)27-13-14-3-6-16(7-4-14)28-21(31)19-2-1-11-34-19/h1-8,11-12,26H,9-10,13H2,(H,27,30)(H,28,31)
InChIKeyPMERZNXRADFWEO-UHFFFAOYSA-N
XLogP4.58
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]furan-2-carboxamide
CID 133373372
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55708985
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 9278883
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide (CID 55505726) is N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is PMERZNXRADFWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c23-22(24,25)15-5-8-17(18(12-15)29(32)33)26-10-9-20(30)27-13-14-3-6-16(7-4-14)28-21(31)19-2-1-11-34-19/h1-8,11-12,26H,9-10,13H2,(H,27,30)(H,28,31).
What are the key properties of N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 476.41 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55505726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).