4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C26H22F6N3O6- — CID 163155640

About 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 163155640) has the molecular formula C26H22F6N3O6- and a molecular weight of 586.47 g/mol. Its IUPAC name is 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 163155640
• Molecular Formula: C26H22F6N3O6-
• Molecular Weight: 586.47 g/mol
• Exact Mass: 586.14
• IUPAC Name: 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc(N([O-])O)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14,37H,6-9H2,1H3,(H,33,36)/q-1
• InChIKey: WFZNURXCFMEYTQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 163155640) is 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc(N([O-])O)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is WFZNURXCFMEYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14,37H,6-9H2,1H3,(H,33,36)/q-1.

What are the key properties of 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 586.47 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 163155640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).