N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide

C28H32F3N5O2 — CID 169246809

About N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide

N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide (PubChem CID 169246809) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide.

Molecular Properties

• Compound Name: N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide
• PubChem CID: 169246809
• Molecular Formula: C28H32F3N5O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide
• SMILES: [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H32F3N5O2/c1-18-5-4-8-35(12-18)13-19-9-22-23(24(10-19)28(29,30)31)14-36(25(22)37)21-7-3-6-20(11-21)27(15-38-16-27)26(33)34(2)17-32/h3,6-7,9-11,17-18,32-33H,4-5,8,12-16H2,1-2H3/b32-17+,33-26-/t18-/m0/s1
• InChIKey: RTNTVCJMWPUHIJ-YURHKXHOSA-N
• XLogP: 4.88
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.88
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 N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide?

The IUPAC name of N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide (CID 169246809) is N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide.

What is the SMILES notation for N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide?

The canonical SMILES for N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide?

The InChIKey is RTNTVCJMWPUHIJ-YURHKXHOSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-18-5-4-8-35(12-18)13-19-9-22-23(24(10-19)28(29,30)31)14-36(25(22)37)21-7-3-6-20(11-21)27(15-38-16-27)26(33)34(2)17-32/h3,6-7,9-11,17-18,32-33H,4-5,8,12-16H2,1-2H3/b32-17+,33-26-/t18-/m0/s1.

What are the key properties of N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide?

N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide has a molecular weight of 527.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide is sourced from PubChem (CID 169246809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).