6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H32F3N5O — CID 176546000

About 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 176546000) has the molecular formula C29H32F3N5O and a molecular weight of 523.60 g/mol. Its IUPAC name is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 176546000
• Molecular Formula: C29H32F3N5O
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.26
• IUPAC Name: 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC1CC(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2ncn[nH]2)C1
• InChI: InChI=1S/C29H32F3N5O/c1-18-5-4-8-36(14-18)15-20-9-23-24(25(10-20)29(30,31)32)16-37(26(23)38)22-7-3-6-21(11-22)28(12-19(2)13-28)27-33-17-34-35-27/h3,6-7,9-11,17-19H,4-5,8,12-16H2,1-2H3,(H,33,34,35)/t18-,19?,28?/m0/s1
• InChIKey: XWDGNWKUAMHQOJ-VURWPYGMSA-N
• XLogP: 5.93
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 176546000) is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CC(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2ncn[nH]2)C1.

What is the InChIKey of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is XWDGNWKUAMHQOJ-VURWPYGMSA-N. The full InChI is InChI=1S/C29H32F3N5O/c1-18-5-4-8-36(14-18)15-20-9-23-24(25(10-20)29(30,31)32)16-37(26(23)38)22-7-3-6-21(11-22)28(12-19(2)13-28)27-33-17-34-35-27/h3,6-7,9-11,17-19H,4-5,8,12-16H2,1-2H3,(H,33,34,35)/t18-,19?,28?/m0/s1.

What are the key properties of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 523.60 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 176546000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).