propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate

C25H21Cl2F3N2O4 — CID 24896527

About propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate

propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate (PubChem CID 24896527) has the molecular formula C25H21Cl2F3N2O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate
• PubChem CID: 24896527
• Molecular Formula: C25H21Cl2F3N2O4
• Molecular Weight: 541.35 g/mol
• Exact Mass: 540.08
• IUPAC Name: propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate
• SMILES: C#CCN(C(=O)OC(C)C)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C25H21Cl2F3N2O4/c1-5-8-32(23(34)35-14(2)3)22(33)20-7-6-16(9-15(20)4)21-13-24(36-31-21,25(28,29)30)17-10-18(26)12-19(27)11-17/h1,6-7,9-12,14H,8,13H2,2-4H3
• InChIKey: LHIXPEAHONKVQL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate?

The IUPAC name of propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate (CID 24896527) is propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate?

The canonical SMILES for propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)C)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.

What is the InChIKey of propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate?

The InChIKey is LHIXPEAHONKVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O4/c1-5-8-32(23(34)35-14(2)3)22(33)20-7-6-16(9-15(20)4)21-13-24(36-31-21,25(28,29)30)17-10-18(26)12-19(27)11-17/h1,6-7,9-12,14H,8,13H2,2-4H3.

What are the key properties of propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate?

propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate has a molecular weight of 541.35 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 24896527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).