5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide

C12H14F3N3O4 — CID 94797186

IUPAC5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@H]1CCN(CC(F)(F)F)C1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)7-17-4-3-8(6-17)5-16-11(19)9-1-2-10(22-9)18(20)21/h1-2,8H,3-7H2,(H,16,19)/t8-/m1/s1
InChIKeyPLWCRGUQVBHCPX-MRVPVSSYSA-N
MW321.26 g/mol
LogP1.80
Rot. Bonds5

About 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide

5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide (PubChem CID 94797186) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
PubChem CID94797186
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@H]1CCN(CC(F)(F)F)C1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)7-17-4-3-8(6-17)5-16-11(19)9-1-2-10(22-9)18(20)21/h1-2,8H,3-7H2,(H,16,19)/t8-/m1/s1
InChIKeyPLWCRGUQVBHCPX-MRVPVSSYSA-N
XLogP1.80
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525902
N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
4-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 81229419
4-methoxy-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 94815305
3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 66484887
1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084193
2-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 107358771
N-[[4-(4-benzylpiperidin-1-yl)-3-fluorophenyl]methyl]-5-nitrofuran-2-carboxamide
CID 5275300
2-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide
CID 139006521
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 63048022

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide (CID 94797186) is 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide is O=C(NC[C@H]1CCN(CC(F)(F)F)C1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide?
The InChIKey is PLWCRGUQVBHCPX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c13-12(14,15)7-17-4-3-8(6-17)5-16-11(19)9-1-2-10(22-9)18(20)21/h1-2,8H,3-7H2,(H,16,19)/t8-/m1/s1.
What are the key properties of 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide?
5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide has a molecular weight of 321.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 94797186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).