2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

C20H23FN4O4 — CID 55821053

IUPAC2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N)N1CCCC1
InChIInChI=1S/C20H23FN4O4/c1-29-18-7-3-2-6-14(18)17(24-8-4-5-9-24)12-23-20(26)15-10-13(21)11-16(19(15)22)25(27)28/h2-3,6-7,10-11,17H,4-5,8-9,12,22H2,1H3,(H,23,26)
InChIKeyJRZIDSAWPIBPMA-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.89
Rot. Bonds7

About 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (PubChem CID 55821053) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
PubChem CID55821053
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N)N1CCCC1
InChIInChI=1S/C20H23FN4O4/c1-29-18-7-3-2-6-14(18)17(24-8-4-5-9-24)12-23-20(26)15-10-13(21)11-16(19(15)22)25(27)28/h2-3,6-7,10-11,17H,4-5,8-9,12,22H2,1H3,(H,23,26)
InChIKeyJRZIDSAWPIBPMA-UHFFFAOYSA-N
XLogP2.89
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-fluoro-2-hydroxy-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 95787960
2-bromo-4-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 24686009
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112763554
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006303
2-amino-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide;dihydrochloride
CID 119946536
2,4-dimethoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006298
2-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-5-methylbenzamide
CID 55887390
2-iodo-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 31307195
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 43044899
2-(2-fluorophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 34936220
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,4,6-trimethylbenzamide
CID 112810457
3-amino-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]pyrazine-2-carboxamide
CID 55950744

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (CID 55821053) is 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is COc1ccccc1C(CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N)N1CCCC1.
What is the InChIKey of 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The InChIKey is JRZIDSAWPIBPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-29-18-7-3-2-6-14(18)17(24-8-4-5-9-24)12-23-20(26)15-10-13(21)11-16(19(15)22)25(27)28/h2-3,6-7,10-11,17H,4-5,8-9,12,22H2,1H3,(H,23,26).
What are the key properties of 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide has a molecular weight of 402.43 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 55821053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).