3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one

C25H17F5N4O — CID 25256500

About 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one

3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one (PubChem CID 25256500) has the molecular formula C25H17F5N4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one.

Molecular Properties

• Compound Name: 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one
• PubChem CID: 25256500
• Molecular Formula: C25H17F5N4O
• Molecular Weight: 484.43 g/mol
• Exact Mass: 484.13
• IUPAC Name: 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one
• SMILES: CC1(Cc2cc(F)cc(F)c2)C(=O)N(c2ncn[nH]2)c2ccc(-c3cccc(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C25H17F5N4O/c1-24(12-14-7-18(26)11-19(27)8-14)20-10-16(15-3-2-4-17(9-15)25(28,29)30)5-6-21(20)34(22(24)35)23-31-13-32-33-23/h2-11,13H,12H2,1H3,(H,31,32,33)
• InChIKey: SMFJFAFBQKDZDY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one?

The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one (CID 25256500) is 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one.

What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one?

The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one is CC1(Cc2cc(F)cc(F)c2)C(=O)N(c2ncn[nH]2)c2ccc(-c3cccc(C(F)(F)F)c3)cc21.

What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one?

The InChIKey is SMFJFAFBQKDZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N4O/c1-24(12-14-7-18(26)11-19(27)8-14)20-10-16(15-3-2-4-17(9-15)25(28,29)30)5-6-21(20)34(22(24)35)23-31-13-32-33-23/h2-11,13H,12H2,1H3,(H,31,32,33).

What are the key properties of 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one?

3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one has a molecular weight of 484.43 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-difluorophenyl)methyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]indol-2-one is sourced from PubChem (CID 25256500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).