methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate

C24H26F4N2O4 — CID 166677415

About methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate

methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate (PubChem CID 166677415) has the molecular formula C24H26F4N2O4 and a molecular weight of 482.47 g/mol. Its IUPAC name is methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
• PubChem CID: 166677415
• Molecular Formula: C24H26F4N2O4
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.18
• IUPAC Name: methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
• SMILES: COCOc1ccc(C#N)cc1-c1ccc(C(NC(CC(C)C)C(=O)OC)C(F)(F)F)cc1F
• InChI: InChI=1S/C24H26F4N2O4/c1-14(2)9-20(23(31)33-4)30-22(24(26,27)28)16-6-7-17(19(25)11-16)18-10-15(12-29)5-8-21(18)34-13-32-3/h5-8,10-11,14,20,22,30H,9,13H2,1-4H3
• InChIKey: UTABMQMHSUHFOF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 80.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?

The IUPAC name of methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate (CID 166677415) is methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate is COCOc1ccc(C#N)cc1-c1ccc(C(NC(CC(C)C)C(=O)OC)C(F)(F)F)cc1F.

What is the InChIKey of methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?

The InChIKey is UTABMQMHSUHFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O4/c1-14(2)9-20(23(31)33-4)30-22(24(26,27)28)16-6-7-17(19(25)11-16)18-10-15(12-29)5-8-21(18)34-13-32-3/h5-8,10-11,14,20,22,30H,9,13H2,1-4H3.

What are the key properties of methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?

methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate has a molecular weight of 482.47 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 166677415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).