2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

C28H34F3N3O5 — CID 57414334

IUPAC2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(/C(CN2CCOCC2)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C28H34F3N3O5/c29-28(30,31)24-5-1-22(2-6-24)19-39-33-26(18-34-11-15-37-16-12-34)23-3-7-25(8-4-23)38-20-27(35)32-17-21-9-13-36-14-10-21/h1-8,21H,9-20H2,(H,32,35)/b33-26+
InChIKeyCBKFMINGLBTZSQ-MHTZHOPKSA-N
MW549.59 g/mol
LogP3.88
Rot. Bonds11

About 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414334) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414334
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Name2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(/C(CN2CCOCC2)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C28H34F3N3O5/c29-28(30,31)24-5-1-22(2-6-24)19-39-33-26(18-34-11-15-37-16-12-34)23-3-7-25(8-4-23)38-20-27(35)32-17-21-9-13-36-14-10-21/h1-8,21H,9-20H2,(H,32,35)/b33-26+
InChIKeyCBKFMINGLBTZSQ-MHTZHOPKSA-N
XLogP3.88
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414334) is 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is O=C(COc1ccc(/C(CN2CCOCC2)=N/OCc2ccc(C(F)(F)F)cc2)cc1)NCC1CCOCC1.
What is the InChIKey of 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is CBKFMINGLBTZSQ-MHTZHOPKSA-N. The full InChI is InChI=1S/C28H34F3N3O5/c29-28(30,31)24-5-1-22(2-6-24)19-39-33-26(18-34-11-15-37-16-12-34)23-3-7-25(8-4-23)38-20-27(35)32-17-21-9-13-36-14-10-21/h1-8,21H,9-20H2,(H,32,35)/b33-26+.
What are the key properties of 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 549.59 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-C-(morpholin-4-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).