2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H31F5N6O — CID 164869132

About 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869132) has the molecular formula C29H31F5N6O and a molecular weight of 574.60 g/mol. Its IUPAC name is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869132
• Molecular Formula: C29H31F5N6O
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)CCN1
• InChI: InChI=1S/C29H31F5N6O/c1-18-12-39(7-6-35-18)13-19-8-22-23(24(9-19)29(32,33)34)14-40(26(22)41)21-5-3-4-20(10-21)27(15-28(30,31)16-27)11-25-37-36-17-38(25)2/h3-5,8-10,17-18,35H,6-7,11-16H2,1-2H3/t18-/m0/s1
• InChIKey: JEIYMGAXANCVPL-SFHVURJKSA-N
• XLogP: 4.70
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869132) is 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(F)(F)C4)c2)C3=O)CCN1.

What is the InChIKey of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is JEIYMGAXANCVPL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31F5N6O/c1-18-12-39(7-6-35-18)13-19-8-22-23(24(9-19)29(32,33)34)14-40(26(22)41)21-5-3-4-20(10-21)27(15-28(30,31)16-27)11-25-37-36-17-38(25)2/h3-5,8-10,17-18,35H,6-7,11-16H2,1-2H3/t18-/m0/s1.

What are the key properties of 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 574.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).