2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

C32H40F4N6O2 — CID 164868959

IUPAC2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(CCF)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C32H40F4N6O2/c1-21(2)28-17-40(8-7-33)9-10-41(28)15-22-11-25-26(27(12-22)32(34,35)36)16-42(30(25)43)24-6-4-5-23(13-24)31(18-44-19-31)14-29(38)39(3)20-37/h4-6,11-13,20-21,28,37-38H,7-10,14-19H2,1-3H3/b37-20+,38-29-/t28-/m1/s1
InChIKeyHDTZCQXNTQYEFM-OGIRLKKESA-N
MW616.70 g/mol
LogP5.15
Rot. Bonds10

About 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 164868959) has the molecular formula C32H40F4N6O2 and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID164868959
Molecular FormulaC32H40F4N6O2
Molecular Weight616.70 g/mol
Exact Mass616.31
IUPAC Name2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(CCF)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C32H40F4N6O2/c1-21(2)28-17-40(8-7-33)9-10-41(28)15-22-11-25-26(27(12-22)32(34,35)36)16-42(30(25)43)24-6-4-5-23(13-24)31(18-44-19-31)14-29(38)39(3)20-37/h4-6,11-13,20-21,28,37-38H,7-10,14-19H2,1-3H3/b37-20+,38-29-/t28-/m1/s1
InChIKeyHDTZCQXNTQYEFM-OGIRLKKESA-N
XLogP5.15
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 55.15
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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Related Compounds

6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360191
6-[[(3R,4R)-3,4-difluoropiperidin-1-yl]methyl]-2-[3-[3-[(9-ethenyl-3-methyl-2,4,5,6,7,8-hexahydro-1,3-diazonin-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360418
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360564
2-[3-[3-[(5-cyclopentyl-3,6-dimethyl-1,3-diazinan-4-yl)methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360702
2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide
CID 139360844
N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
CID 139360852
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-propan-2-ylmorpholin-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360880
N-[1-[3-[3-[5-(4,4-difluoropiperidin-1-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]heptan-2-ylamino]-N'-methylmethanimidamide
CID 139360993
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[[2-(2,2,2-trifluoroethyl)morpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361185
2-[[2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 139361201
6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361203

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (CID 164868959) is 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(CCF)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is HDTZCQXNTQYEFM-OGIRLKKESA-N. The full InChI is InChI=1S/C32H40F4N6O2/c1-21(2)28-17-40(8-7-33)9-10-41(28)15-22-11-25-26(27(12-22)32(34,35)36)16-42(30(25)43)24-6-4-5-23(13-24)31(18-44-19-31)14-29(38)39(3)20-37/h4-6,11-13,20-21,28,37-38H,7-10,14-19H2,1-3H3/b37-20+,38-29-/t28-/m1/s1.
What are the key properties of 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 616.70 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-[[(2S)-4-(2-fluoroethyl)-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 164868959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).