[5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C28H29F3N4O7 — CID 18613352

About [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 18613352) has the molecular formula C28H29F3N4O7 and a molecular weight of 590.56 g/mol. Its IUPAC name is [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 18613352
• Molecular Formula: C28H29F3N4O7
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.20
• IUPAC Name: [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
• SMILES: CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cc(COC4CCCCO4)on3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H29F3N4O7/c1-35(2)23-13-22(33-27(38)39)21(12-19(23)28(29,30)31)32-25(37)14-24(36)17-7-5-6-16(10-17)20-11-18(42-34-20)15-41-26-8-3-4-9-40-26/h5-7,10-13,26,33H,3-4,8-9,14-15H2,1-2H3,(H,32,37)(H,38,39)
• InChIKey: KNWUHTCLWVBQHW-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 143.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

The IUPAC name of [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 18613352) is [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

What is the SMILES notation for [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

The canonical SMILES for [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is CN(C)c1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-c3cc(COC4CCCCO4)on3)c2)cc1C(F)(F)F.

What is the InChIKey of [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

The InChIKey is KNWUHTCLWVBQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O7/c1-35(2)23-13-22(33-27(38)39)21(12-19(23)28(29,30)31)32-25(37)14-24(36)17-7-5-6-16(10-17)20-11-18(42-34-20)15-41-26-8-3-4-9-40-26/h5-7,10-13,26,33H,3-4,8-9,14-15H2,1-2H3,(H,32,37)(H,38,39).

What are the key properties of [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?

[5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 590.56 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 18613352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).