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

C22H23F3N4O4 — CID 44580262

IUPAC(2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N4O4/c23-22(24,25)16-1-3-17(4-2-16)26-7-9-28(10-8-26)21(30)19-15-18(29(31)32)5-6-20(19)27-11-13-33-14-12-27/h1-6,15H,7-14H2
InChIKeyGWZIFPKRIRJTOK-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.41
Rot. Bonds4

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

(2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 44580262) 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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID44580262
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name(2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N4O4/c23-22(24,25)16-1-3-17(4-2-16)26-7-9-28(10-8-26)21(30)19-15-18(29(31)32)5-6-20(19)27-11-13-33-14-12-27/h1-6,15H,7-14H2
InChIKeyGWZIFPKRIRJTOK-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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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 44580262) is (2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is GWZIFPKRIRJTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c23-22(24,25)16-1-3-17(4-2-16)26-7-9-28(10-8-26)21(30)19-15-18(29(31)32)5-6-20(19)27-11-13-33-14-12-27/h1-6,15H,7-14H2.
What are the key properties of (2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-morpholin-4-yl-5-nitrophenyl)-[4-[4-(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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 44580262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).