2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C30H34F5N5O2 — CID 164869350

About 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 164869350) has the molecular formula C30H34F5N5O2 and a molecular weight of 591.63 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 164869350
• Molecular Formula: C30H34F5N5O2
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.26
• IUPAC Name: 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCCC(OC)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H]
• InChI: InChI=1S/C30H34F5N5O2/c1-38(18-36)26(37)12-28(16-29(31,32)17-28)20-5-3-6-21(11-20)40-15-24-23(27(40)41)9-19(10-25(24)30(33,34)35)13-39-8-4-7-22(14-39)42-2/h3,5-6,9-11,18,22,36-37H,4,7-8,12-17H2,1-2H3/b36-18+,37-26-
• InChIKey: PXYJAUDQZWQBAC-GNMRFNSHSA-N
• XLogP: 6.05
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The IUPAC name of 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 164869350) is 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

What is the SMILES notation for 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The canonical SMILES for 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCCC(OC)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H].

What is the InChIKey of 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is PXYJAUDQZWQBAC-GNMRFNSHSA-N. The full InChI is InChI=1S/C30H34F5N5O2/c1-38(18-36)26(37)12-28(16-29(31,32)17-28)20-5-3-6-21(11-20)40-15-24-23(27(40)41)9-19(10-25(24)30(33,34)35)13-39-8-4-7-22(14-39)42-2/h3,5-6,9-11,18,22,36-37H,4,7-8,12-17H2,1-2H3/b36-18+,37-26-.

What are the key properties of 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 591.63 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 164869350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).