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

C29H30F5N5O — CID 155190728

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

6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155190728) has the molecular formula C29H30F5N5O and a molecular weight of 559.58 g/mol. Its IUPAC name is 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 155190728
• Molecular Formula: C29H30F5N5O
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.24
• IUPAC Name: 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC4)c2)C3=O)CCC1(F)F
• InChI: InChI=1S/C29H30F5N5O/c1-18-14-38(9-8-28(18,30)31)15-19-10-22-23(24(11-19)29(32,33)34)16-39(26(22)40)21-5-3-4-20(12-21)27(6-7-27)13-25-36-35-17-37(25)2/h3-5,10-12,17-18H,6-9,13-16H2,1-2H3
• InChIKey: JPZRKGMZEJMUPJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155190728) is 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC4)c2)C3=O)CCC1(F)F.

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

The InChIKey is JPZRKGMZEJMUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N5O/c1-18-14-38(9-8-28(18,30)31)15-19-10-22-23(24(11-19)29(32,33)34)16-39(26(22)40)21-5-3-4-20(12-21)27(6-7-27)13-25-36-35-17-37(25)2/h3-5,10-12,17-18H,6-9,13-16H2,1-2H3.

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

6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 559.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155190728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).