N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide

C14H9F3N4O4 — CID 2216997

IUPACN-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide
SMILESC=C1NC(=O)[C@@](NC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)[C@H]1C#N
InChIInChI=1S/C14H9F3N4O4/c1-7-10(6-18)13(12(23)19-7,14(15,16)17)20-11(22)8-3-2-4-9(5-8)21(24)25/h2-5,10H,1H2,(H,19,23)(H,20,22)/t10-,13+/m0/s1
InChIKeyZKOQPFKATYZONR-GXFFZTMASA-N
MW354.24 g/mol
LogP1.41
Rot. Bonds3

About N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide

N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 2216997) has the molecular formula C14H9F3N4O4 and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide
PubChem CID2216997
Molecular FormulaC14H9F3N4O4
Molecular Weight354.24 g/mol
Exact Mass354.06
IUPAC NameN-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide
SMILESC=C1NC(=O)[C@@](NC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)[C@H]1C#N
InChIInChI=1S/C14H9F3N4O4/c1-7-10(6-18)13(12(23)19-7,14(15,16)17)20-11(22)8-3-2-4-9(5-8)21(24)25/h2-5,10H,1H2,(H,19,23)(H,20,22)/t10-,13+/m0/s1
InChIKeyZKOQPFKATYZONR-GXFFZTMASA-N
XLogP1.41
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
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

3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340817
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
3-nitro-N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]benzamide
CID 169217259
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
4-fluoro-N'-[1-(3-nitrophenyl)ethenyl]benzohydrazide
CID 5087058
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-[1-(4-fluorophenyl)cyclopentyl]-3-nitrobenzamide
CID 51126175
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide (CID 2216997) is N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide is C=C1NC(=O)[C@@](NC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)[C@H]1C#N.
What is the InChIKey of N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide?
The InChIKey is ZKOQPFKATYZONR-GXFFZTMASA-N. The full InChI is InChI=1S/C14H9F3N4O4/c1-7-10(6-18)13(12(23)19-7,14(15,16)17)20-11(22)8-3-2-4-9(5-8)21(24)25/h2-5,10H,1H2,(H,19,23)(H,20,22)/t10-,13+/m0/s1.
What are the key properties of N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide?
N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 354.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 2216997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).