(2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H23F3N4O4 — CID 29297108

IUPAC(2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O4/c23-22(24,25)16-2-1-3-17(14-16)26-6-8-28(9-7-26)21(30)19-15-18(29(31)32)4-5-20(19)27-10-12-33-13-11-27/h1-5,14-15H,6-13H2
InChIKeyFNYCDBJNXBYBCH-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.41
Rot. Bonds4

About (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 29297108) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID29297108
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name(2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O4/c23-22(24,25)16-2-1-3-17(14-16)26-6-8-28(9-7-26)21(30)19-15-18(29(31)32)4-5-20(19)27-10-12-33-13-11-27/h1-5,14-15H,6-13H2
InChIKeyFNYCDBJNXBYBCH-UHFFFAOYSA-N
XLogP3.41
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(3-Fluoro-4-(4-(5-nitro-2-(piperidin-1-yl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11465204
N-[2-(4-morpholinylcarbonyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2211921
1-(3-Fluoro-4-{4-[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]-1-piperazinyl}phenyl)-1-propanone
CID 2885266
[2-(4-Morpholinyl)-5-nitrophenyl](phenyl)methanone
CID 2898037
[4-(3-Morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2919874
(2-Fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2889326
Morpholin-4-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2920052
1-Methyl-4-[4-nitro-2-(1-piperidinylcarbonyl)phenyl]piperazine
CID 2935079
N-[2-(4-morpholinyl)ethyl]-2-[(3-nitrobenzoyl)amino]benzamide
CID 2944373
N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 9304280
2-(4-(2-Morpholino-5-nitrobenzoyl)piperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 11156047
Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]-
CID 11396919

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 29297108) is (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is FNYCDBJNXBYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c23-22(24,25)16-2-1-3-17(14-16)26-6-8-28(9-7-26)21(30)19-15-18(29(31)32)4-5-20(19)27-10-12-33-13-11-27/h1-5,14-15H,6-13H2.
What are the key properties of (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 464.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-5-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 29297108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).