(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C18H14F3N3O4 — CID 9056105

IUPAC(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)12-2-1-3-13(9-12)22-17(26)11-8-16(25)23(10-11)14-4-6-15(7-5-14)24(27)28/h1-7,9,11H,8,10H2,(H,22,26)/t11-/m0/s1
InChIKeyVHDVTXFGKZELTH-NSHDSACASA-N
MW393.32 g/mol
LogP3.61
Rot. Bonds4

About (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 9056105) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID9056105
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)12-2-1-3-13(9-12)22-17(26)11-8-16(25)23(10-11)14-4-6-15(7-5-14)24(27)28/h1-7,9,11H,8,10H2,(H,22,26)/t11-/m0/s1
InChIKeyVHDVTXFGKZELTH-NSHDSACASA-N
XLogP3.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.61
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

(3R)-1-(4-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1103942
(3R)-1-(4-bromophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1109938
5-oxo-1-(4-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 2925576
(3R)-1-(3-acetamidophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 92719769
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9004872
(3R)-1-(4-bromophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102934
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9005264
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46789600
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
N-(3,4-difluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188669

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 9056105) is (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is VHDVTXFGKZELTH-NSHDSACASA-N. The full InChI is InChI=1S/C18H14F3N3O4/c19-18(20,21)12-2-1-3-13(9-12)22-17(26)11-8-16(25)23(10-11)14-4-6-15(7-5-14)24(27)28/h1-7,9,11H,8,10H2,(H,22,26)/t11-/m0/s1.
What are the key properties of (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 393.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 9056105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).