2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide

C24H29F3N4O3 — CID 57414600

IUPAC2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)nc1
InChIInChI=1S/C24H29F3N4O3/c1-2-21(31-34-16-18-3-6-20(7-4-18)24(25,26)27)19-5-8-22(28-14-19)29-15-23(32)30-13-17-9-11-33-12-10-17/h3-8,14,17H,2,9-13,15-16H2,1H3,(H,28,29)(H,30,32)/b31-21+
InChIKeyMWRCBBHQXQNOLV-NJZRLIGZSA-N
MW478.52 g/mol
LogP4.39
Rot. Bonds10

About 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide

2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414600) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414600
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide
SMILESCC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)nc1
InChIInChI=1S/C24H29F3N4O3/c1-2-21(31-34-16-18-3-6-20(7-4-18)24(25,26)27)19-5-8-22(28-14-19)29-15-23(32)30-13-17-9-11-33-12-10-17/h3-8,14,17H,2,9-13,15-16H2,1H3,(H,28,29)(H,30,32)/b31-21+
InChIKeyMWRCBBHQXQNOLV-NJZRLIGZSA-N
XLogP4.39
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide (CID 57414600) is 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide is CC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)nc1.
What is the InChIKey of 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is MWRCBBHQXQNOLV-NJZRLIGZSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-2-21(31-34-16-18-3-6-20(7-4-18)24(25,26)27)19-5-8-22(28-14-19)29-15-23(32)30-13-17-9-11-33-12-10-17/h3-8,14,17H,2,9-13,15-16H2,1H3,(H,28,29)(H,30,32)/b31-21+.
What are the key properties of 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide?
2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 478.52 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).