2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

C18H16F3N3O5 — CID 4684953

IUPAC2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16F3N3O5/c19-18(20,21)29-14-4-1-12(2-5-14)22-17(25)15-11-13(24(26)27)3-6-16(15)23-7-9-28-10-8-23/h1-6,11H,7-10H2,(H,22,25)
InChIKeyJPCXVSRRDFVUKS-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.58
Rot. Bonds5

About 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 4684953) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID4684953
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC Name2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H16F3N3O5/c19-18(20,21)29-14-4-1-12(2-5-14)22-17(25)15-11-13(24(26)27)3-6-16(15)23-7-9-28-10-8-23/h1-6,11H,7-10H2,(H,22,25)
InChIKeyJPCXVSRRDFVUKS-UHFFFAOYSA-N
XLogP3.58
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
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-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 4684953) is 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is JPCXVSRRDFVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c19-18(20,21)29-14-4-1-12(2-5-14)22-17(25)15-11-13(24(26)27)3-6-16(15)23-7-9-28-10-8-23/h1-6,11H,7-10H2,(H,22,25).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 411.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 4684953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).