N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

C31H30F3N5O4 — CID 75083843

About N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 75083843) has the molecular formula C31H30F3N5O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 75083843
• Molecular Formula: C31H30F3N5O4
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.22
• IUPAC Name: N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1nc(-c2ccccc2)oc1C(F)(F)F
• InChI: InChI=1S/C31H30F3N5O4/c1-30(2,3)24(37-26(40)22-13-18-11-7-8-12-21(18)35-22)29(42)39-16-19-14-20(39)15-38(19)28(41)23-25(31(32,33)34)43-27(36-23)17-9-5-4-6-10-17/h4-13,19-20,24,35H,14-16H2,1-3H3,(H,37,40)
• InChIKey: FKOFIYOGKRJZMT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 111.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 75083843) is N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1nc(-c2ccccc2)oc1C(F)(F)F.

What is the InChIKey of N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is FKOFIYOGKRJZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O4/c1-30(2,3)24(37-26(40)22-13-18-11-7-8-12-21(18)35-22)29(42)39-16-19-14-20(39)15-38(19)28(41)23-25(31(32,33)34)43-27(36-23)17-9-5-4-6-10-17/h4-13,19-20,24,35H,14-16H2,1-3H3,(H,37,40).

What are the key properties of N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-oxo-1-[5-[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 75083843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).