4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one

C25H29F3N4O3 — CID 162583914

About 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one

4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one (PubChem CID 162583914) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one
• PubChem CID: 162583914
• Molecular Formula: C25H29F3N4O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one
• SMILES: COc1ccc(-c2nn(CC(NC(C)(C)c3cccc(C(F)(F)F)c3)OC)c(=O)n2C2CC2)cc1
• InChI: InChI=1S/C25H29F3N4O3/c1-24(2,17-6-5-7-18(14-17)25(26,27)28)29-21(35-4)15-31-23(33)32(19-10-11-19)22(30-31)16-8-12-20(34-3)13-9-16/h5-9,12-14,19,21,29H,10-11,15H2,1-4H3
• InChIKey: GZPMTQHKXYJYHT-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one (CID 162583914) is 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one is COc1ccc(-c2nn(CC(NC(C)(C)c3cccc(C(F)(F)F)c3)OC)c(=O)n2C2CC2)cc1.

What is the InChIKey of 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one?

The InChIKey is GZPMTQHKXYJYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-24(2,17-6-5-7-18(14-17)25(26,27)28)29-21(35-4)15-31-23(33)32(19-10-11-19)22(30-31)16-8-12-20(34-3)13-9-16/h5-9,12-14,19,21,29H,10-11,15H2,1-4H3.

What are the key properties of 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one?

4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one has a molecular weight of 490.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-5-(4-methoxyphenyl)-2-[2-methoxy-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 162583914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).