5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde

C23H22F6N4O3 — CID 174462319

About 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde

5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde (PubChem CID 174462319) has the molecular formula C23H22F6N4O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde
• PubChem CID: 174462319
• Molecular Formula: C23H22F6N4O3
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.16
• IUPAC Name: 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde
• SMILES: O=CC1N=C(CN2CCOC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)NN1
• InChI: InChI=1S/C23H22F6N4O3/c24-22(25,26)16-8-14(9-17(10-16)23(27,28)29)13-36-21-20(15-4-2-1-3-5-15)33(6-7-35-21)11-18-30-19(12-34)32-31-18/h1-5,8-10,12,19-21,32H,6-7,11,13H2,(H,30,31)
• InChIKey: VSHGOKJFCYNSBK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde?

The IUPAC name of 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde (CID 174462319) is 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde.

What is the SMILES notation for 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde?

The canonical SMILES for 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde is O=CC1N=C(CN2CCOC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)NN1.

What is the InChIKey of 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde?

The InChIKey is VSHGOKJFCYNSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O3/c24-22(25,26)16-8-14(9-17(10-16)23(27,28)29)13-36-21-20(15-4-2-1-3-5-15)33(6-7-35-21)11-18-30-19(12-34)32-31-18/h1-5,8-10,12,19-21,32H,6-7,11,13H2,(H,30,31).

What are the key properties of 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde?

5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 516.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174462319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).