N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H27FN4O4 — CID 30878238

IUPACN-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27FN4O4/c24-19-6-3-17(4-7-19)22(27-11-13-32-14-12-27)16-25-23(29)18-5-8-20(21(15-18)28(30)31)26-9-1-2-10-26/h3-8,15,22H,1-2,9-14,16H2,(H,25,29)/t22-/m1/s1
InChIKeyIXQAGSAANIGYKR-JOCHJYFZSA-N
MW442.49 g/mol
LogP3.14
Rot. Bonds7

About N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 30878238) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID30878238
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27FN4O4/c24-19-6-3-17(4-7-19)22(27-11-13-32-14-12-27)16-25-23(29)18-5-8-20(21(15-18)28(30)31)26-9-1-2-10-26/h3-8,15,22H,1-2,9-14,16H2,(H,25,29)/t22-/m1/s1
InChIKeyIXQAGSAANIGYKR-JOCHJYFZSA-N
XLogP3.14
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 31085832
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 55574889
4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 31205189
N-(2-morpholin-4-yl-2-phenylethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 55574744
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 30878238) is N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is IXQAGSAANIGYKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27FN4O4/c24-19-6-3-17(4-7-19)22(27-11-13-32-14-12-27)16-25-23(29)18-5-8-20(21(15-18)28(30)31)26-9-1-2-10-26/h3-8,15,22H,1-2,9-14,16H2,(H,25,29)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 442.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 30878238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).