3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide

C29H31F3N4O3 — CID 57415598

About 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide

3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide (PubChem CID 57415598) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
• PubChem CID: 57415598
• Molecular Formula: C29H31F3N4O3
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
• SMILES: O=C(CCc1ncc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cn1)NCC1CCOCC1
• InChI: InChI=1S/C29H31F3N4O3/c30-29(31,32)25-8-6-23(7-9-25)20-39-36-26(16-21-4-2-1-3-5-21)24-18-33-27(34-19-24)10-11-28(37)35-17-22-12-14-38-15-13-22/h1-9,18-19,22H,10-17,20H2,(H,35,37)/b36-26+
• InChIKey: IMBFNSKOIIJNRA-LZBRRTOVSA-N
• XLogP: 5.13
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?

The IUPAC name of 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide (CID 57415598) is 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?

The canonical SMILES for 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide is O=C(CCc1ncc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cn1)NCC1CCOCC1.

What is the InChIKey of 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?

The InChIKey is IMBFNSKOIIJNRA-LZBRRTOVSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c30-29(31,32)25-8-6-23(7-9-25)20-39-36-26(16-21-4-2-1-3-5-21)24-18-33-27(34-19-24)10-11-28(37)35-17-22-12-14-38-15-13-22/h1-9,18-19,22H,10-17,20H2,(H,35,37)/b36-26+.

What are the key properties of 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?

3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 540.59 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 57415598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).