N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide

C22H18Cl2F4N2O3 — CID 156870017

About N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide

N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide (PubChem CID 156870017) has the molecular formula C22H18Cl2F4N2O3 and a molecular weight of 505.30 g/mol. Its IUPAC name is N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide
• PubChem CID: 156870017
• Molecular Formula: C22H18Cl2F4N2O3
• Molecular Weight: 505.30 g/mol
• Exact Mass: 504.06
• IUPAC Name: N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide
• SMILES: CCC(=O)NCc1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1OCC2
• InChI: InChI=1S/C22H18Cl2F4N2O3/c1-2-18(31)29-10-11-3-4-13(14-5-6-32-20(11)14)17-9-21(33-30-17,22(26,27)28)12-7-15(23)19(25)16(24)8-12/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,29,31)/t21-/m0/s1
• InChIKey: KMJRVFGRAKTTPK-NRFANRHFSA-N
• XLogP: 5.68
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.30
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide?

The IUPAC name of N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide (CID 156870017) is N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide.

What is the SMILES notation for N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide?

The canonical SMILES for N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide is CCC(=O)NCc1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1OCC2.

What is the InChIKey of N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide?

The InChIKey is KMJRVFGRAKTTPK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18Cl2F4N2O3/c1-2-18(31)29-10-11-3-4-13(14-5-6-32-20(11)14)17-9-21(33-30-17,22(26,27)28)12-7-15(23)19(25)16(24)8-12/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,29,31)/t21-/m0/s1.

What are the key properties of N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide?

N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide has a molecular weight of 505.30 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide is sourced from PubChem (CID 156870017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).