2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide

C49H46Cl2F3N7O7 — CID 143826208

About 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide

2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (PubChem CID 143826208) has the molecular formula C49H46Cl2F3N7O7 and a molecular weight of 972.85 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
• PubChem CID: 143826208
• Molecular Formula: C49H46Cl2F3N7O7
• Molecular Weight: 972.85 g/mol
• Exact Mass: 971.28
• IUPAC Name: 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
• SMILES: CN1C(=O)COc2ccc(NC(=O)N3CCCC3c3oncc3Cc3ccc(Cl)cc3)cc21.O=C(N[C@H]1CCOc2cc(C(F)(F)F)ccc21)N1CCCC1c1oncc1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H23ClF3N3O3.C24H23ClN4O4/c26-18-6-3-15(4-7-18)12-16-14-30-35-23(16)21-2-1-10-32(21)24(33)31-20-9-11-34-22-13-17(25(27,28)29)5-8-19(20)22;1-28-20-12-18(8-9-21(20)32-14-22(28)30)27-24(31)29-10-2-3-19(29)23-16(13-26-33-23)11-15-4-6-17(25)7-5-15/h3-8,13-14,20-21H,1-2,9-12H2,(H,31,33);4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,27,31)/t20-,21?;/m0./s1
• InChIKey: IMAVTFBFUUIOTM-FQQMSVSDSA-N
• XLogP: 10.95
• TPSA: 155.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.85
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide (CID 143826208) is 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide is CN1C(=O)COc2ccc(NC(=O)N3CCCC3c3oncc3Cc3ccc(Cl)cc3)cc21.O=C(N[C@H]1CCOc2cc(C(F)(F)F)ccc21)N1CCCC1c1oncc1Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

The InChIKey is IMAVTFBFUUIOTM-FQQMSVSDSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3.C24H23ClN4O4/c26-18-6-3-15(4-7-18)12-16-14-30-35-23(16)21-2-1-10-32(21)24(33)31-20-9-11-34-22-13-17(25(27,28)29)5-8-19(20)22;1-28-20-12-18(8-9-21(20)32-14-22(28)30)27-24(31)29-10-2-3-19(29)23-16(13-26-33-23)11-15-4-6-17(25)7-5-15/h3-8,13-14,20-21H,1-2,9-12H2,(H,31,33);4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,27,31)/t20-,21?;/m0./s1.

What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide?

2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 972.85 g/mol, XLogP of 10.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide;2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 143826208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).