6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate

C26H31F4N5O2 — CID 167543953

About 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate

6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate (PubChem CID 167543953) has the molecular formula C26H31F4N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate.

Molecular Properties

• Compound Name: 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate
• PubChem CID: 167543953
• Molecular Formula: C26H31F4N5O2
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate
• SMILES: C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN(C[12CH3])C[12CH2]F)cc3C(F)(F)F)C2=O)c1.O
• InChI: InChI=1S/C26H29F4N5O.H2O/c1-4-34(9-8-27)14-18-11-21-22(23(12-18)26(28,29)30)15-35(25(21)36)20-7-5-6-19(13-20)17(2)10-24-32-31-16-33(24)3;/h5-7,11-13,16-17H,4,8-10,14-15H2,1-3H3;1H2/t17-;/m1./s1/i1+0,8+0
• InChIKey: CFXDNCFWQWVOIX-NCCWSOJWSA-N
• XLogP: 4.31
• TPSA: 85.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate?

The IUPAC name of 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate (CID 167543953) is 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate.

What is the SMILES notation for 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate?

The canonical SMILES for 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate is C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN(C[12CH3])C[12CH2]F)cc3C(F)(F)F)C2=O)c1.O.

What is the InChIKey of 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate?

The InChIKey is CFXDNCFWQWVOIX-NCCWSOJWSA-N. The full InChI is InChI=1S/C26H29F4N5O.H2O/c1-4-34(9-8-27)14-18-11-21-22(23(12-18)26(28,29)30)15-35(25(21)36)20-7-5-6-19(13-20)17(2)10-24-32-31-16-33(24)3;/h5-7,11-13,16-17H,4,8-10,14-15H2,1-3H3;1H2/t17-;/m1./s1/i1+0,8+0;.

What are the key properties of 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate?

6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate has a molecular weight of 521.54 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate is sourced from PubChem (CID 167543953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).