methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

C24H25F3N4O5 — CID 174965978

About methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (PubChem CID 174965978) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
• PubChem CID: 174965978
• Molecular Formula: C24H25F3N4O5
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.18
• IUPAC Name: methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
• SMILES: COC(=O)CCc1c(NC(=O)OC(C)(C)C)cccc1-c1ncn(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C24H25F3N4O5/c1-23(2,3)36-22(33)29-19-7-5-6-18(17(19)12-13-20(32)34-4)21-28-14-31(30-21)15-8-10-16(11-9-15)35-24(25,26)27/h5-11,14H,12-13H2,1-4H3,(H,29,33)
• InChIKey: YYOWLHHBSRJMLG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?

The IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate (CID 174965978) is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?

The canonical SMILES for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is COC(=O)CCc1c(NC(=O)OC(C)(C)C)cccc1-c1ncn(-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?

The InChIKey is YYOWLHHBSRJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-23(2,3)36-22(33)29-19-7-5-6-18(17(19)12-13-20(32)34-4)21-28-14-31(30-21)15-8-10-16(11-9-15)35-24(25,26)27/h5-11,14H,12-13H2,1-4H3,(H,29,33).

What are the key properties of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate?

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate has a molecular weight of 506.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 174965978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).