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

C17H17F3N4O5 — CID 55549465

IUPACN-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCNC(=O)c1ccco1
InChIInChI=1S/C17H17F3N4O5/c18-17(19,20)11-3-4-12(13(10-11)24(27)28)21-6-5-15(25)22-7-8-23-16(26)14-2-1-9-29-14/h1-4,9-10,21H,5-8H2,(H,22,25)(H,23,26)
InChIKeyYBFIFCXGZYBLPT-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.55
Rot. Bonds9

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

N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide (PubChem CID 55549465) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
PubChem CID55549465
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC NameN-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCNC(=O)c1ccco1
InChIInChI=1S/C17H17F3N4O5/c18-17(19,20)11-3-4-12(13(10-11)24(27)28)21-6-5-15(25)22-7-8-23-16(26)14-2-1-9-29-14/h1-4,9-10,21H,5-8H2,(H,22,25)(H,23,26)
InChIKeyYBFIFCXGZYBLPT-UHFFFAOYSA-N
XLogP2.55
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 55505726
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
CID 17420812
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide (CID 55549465) is N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide?
The InChIKey is YBFIFCXGZYBLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c18-17(19,20)11-3-4-12(13(10-11)24(27)28)21-6-5-15(25)22-7-8-23-16(26)14-2-1-9-29-14/h1-4,9-10,21H,5-8H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide?
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide has a molecular weight of 414.34 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 55549465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).