2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide

C33H33F7N4O2 — CID 58375767

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 58375767) has the molecular formula C33H33F7N4O2 and a molecular weight of 650.64 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 58375767
• Molecular Formula: C33H33F7N4O2
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.25
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCCN3CCCC3C2=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H33F7N4O2/c1-19-13-23(34)8-9-24(19)25-17-28(44-12-6-11-43-10-5-7-26(43)29(44)45)41-18-27(25)42(4)30(46)31(2,3)20-14-21(32(35,36)37)16-22(15-20)33(38,39)40/h8-9,13-18,26H,5-7,10-12H2,1-4H3
• InChIKey: XDAVSKQFRCAXOY-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 58375767) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCCN3CCCC3C2=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is XDAVSKQFRCAXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F7N4O2/c1-19-13-23(34)8-9-24(19)25-17-28(44-12-6-11-43-10-5-7-26(43)29(44)45)41-18-27(25)42(4)30(46)31(2,3)20-14-21(32(35,36)37)16-22(15-20)33(38,39)40/h8-9,13-18,26H,5-7,10-12H2,1-4H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 650.64 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 58375767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).