N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

C28H33F3N6O2 — CID 164868916

IUPACN-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C28H33F3N6O2/c1-34-6-8-36(9-7-34)14-19-10-22-23(24(11-19)28(29,30)31)15-37(26(22)38)21-5-3-4-20(12-21)27(16-39-17-27)13-25(33)35(2)18-32/h3-5,10-12,18,32-33H,6-9,13-17H2,1-2H3/b32-18+,33-25-
InChIKeyGREBYTQYSSJQSN-MMVFBTIWSA-N
MW542.61 g/mol
LogP3.79
Rot. Bonds7

About N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (PubChem CID 164868916) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.

Molecular Properties

Compound NameN-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
PubChem CID164868916
Molecular FormulaC28H33F3N6O2
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC NameN-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C28H33F3N6O2/c1-34-6-8-36(9-7-34)14-19-10-22-23(24(11-19)28(29,30)31)15-37(26(22)38)21-5-3-4-20(12-21)27(16-39-17-27)13-25(33)35(2)18-32/h3-5,10-12,18,32-33H,6-9,13-17H2,1-2H3/b32-18+,33-25-
InChIKeyGREBYTQYSSJQSN-MMVFBTIWSA-N
XLogP3.79
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (CID 164868916) is N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.
What is the SMILES notation for N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The canonical SMILES for N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The InChIKey is GREBYTQYSSJQSN-MMVFBTIWSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-34-6-8-36(9-7-34)14-19-10-22-23(24(11-19)28(29,30)31)15-37(26(22)38)21-5-3-4-20(12-21)27(16-39-17-27)13-25(33)35(2)18-32/h3-5,10-12,18,32-33H,6-9,13-17H2,1-2H3/b32-18+,33-25-.
What are the key properties of N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide has a molecular weight of 542.61 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is sourced from PubChem (CID 164868916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).