[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C23H27FN4O4 — CID 55883877

IUPAC[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCC(c2ccc(F)cc2)N2CCOCC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C23H27FN4O4/c24-18-5-3-17(4-6-18)22(26-11-13-32-14-12-26)16-25-19-7-8-21(28(30)31)20(15-19)23(29)27-9-1-2-10-27/h3-8,15,22,25H,1-2,9-14,16H2
InChIKeyULCSAKSHPMVELM-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.46
Rot. Bonds7

About [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 55883877) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID55883877
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCC(c2ccc(F)cc2)N2CCOCC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C23H27FN4O4/c24-18-5-3-17(4-6-18)22(26-11-13-32-14-12-26)16-25-19-7-8-21(28(30)31)20(15-19)23(29)27-9-1-2-10-27/h3-8,15,22,25H,1-2,9-14,16H2
InChIKeyULCSAKSHPMVELM-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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

3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile
CID 133478177
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133351466
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30878238
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 31205189
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine
CID 4781714
[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133378519
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 4846073
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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 55883877) is [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(NCC(c2ccc(F)cc2)N2CCOCC2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ULCSAKSHPMVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c24-18-5-3-17(4-6-18)22(26-11-13-32-14-12-26)16-25-19-7-8-21(28(30)31)20(15-19)23(29)27-9-1-2-10-27/h3-8,15,22,25H,1-2,9-14,16H2.
What are the key properties of [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 442.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55883877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).