2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide

C19H18F3N3O3 — CID 110312897

IUPAC2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCC(c1ccccc1)N1CCCC1)c1cc([N+](=O)[O-])c(F)c(F)c1F
InChIInChI=1S/C19H18F3N3O3/c20-16-13(10-14(25(27)28)17(21)18(16)22)19(26)23-11-15(24-8-4-5-9-24)12-6-2-1-3-7-12/h1-3,6-7,10,15H,4-5,8-9,11H2,(H,23,26)
InChIKeyBIGPKICUHJQHRB-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.58
Rot. Bonds6

About 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide

2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 110312897) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
PubChem CID110312897
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCC(c1ccccc1)N1CCCC1)c1cc([N+](=O)[O-])c(F)c(F)c1F
InChIInChI=1S/C19H18F3N3O3/c20-16-13(10-14(25(27)28)17(21)18(16)22)19(26)23-11-15(24-8-4-5-9-24)12-6-2-1-3-7-12/h1-3,6-7,10,15H,4-5,8-9,11H2,(H,23,26)
InChIKeyBIGPKICUHJQHRB-UHFFFAOYSA-N
XLogP3.58
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
CID 110312851
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
2,6-difluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51931088
3,4-difluoro-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51710589
2-chloro-4-fluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 26007854
4-chloro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-2-nitrobenzamide
CID 60551622
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332
3-fluoro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]pyridine-4-carboxamide
CID 99973037
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 55574889
2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55821053

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide (CID 110312897) is 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide is O=C(NCC(c1ccccc1)N1CCCC1)c1cc([N+](=O)[O-])c(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is BIGPKICUHJQHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-16-13(10-14(25(27)28)17(21)18(16)22)19(26)23-11-15(24-8-4-5-9-24)12-6-2-1-3-7-12/h1-3,6-7,10,15H,4-5,8-9,11H2,(H,23,26).
What are the key properties of 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?
2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 393.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 110312897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).