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

C35H41F5N4O2 — CID 139360418

IUPAC6-[[(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
SMILESC=CC1=NCN(C)C(CC2(c3cccc(N4Cc5c(cc(CN6CC[C@@H](F)[C@H](F)C6)cc5C(F)(F)F)C4=O)c3)COC2)CCCC1
InChIInChI=1S/C35H41F5N4O2/c1-3-25-8-4-5-9-27(42(2)22-41-25)16-34(20-46-21-34)24-7-6-10-26(15-24)44-18-29-28(33(44)45)13-23(14-30(29)35(38,39)40)17-43-12-11-31(36)32(37)19-43/h3,6-7,10,13-15,27,31-32H,1,4-5,8-9,11-12,16-22H2,2H3/t27?,31-,32-/m1/s1
InChIKeyGRIDRMDYPWOZLV-GICUAZGISA-N
MW644.73 g/mol
LogP6.86
Rot. Bonds7

About 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

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 (PubChem CID 139360418) has the molecular formula C35H41F5N4O2 and a molecular weight of 644.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID139360418
Molecular FormulaC35H41F5N4O2
Molecular Weight644.73 g/mol
Exact Mass644.31
IUPAC Name6-[[(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
SMILESC=CC1=NCN(C)C(CC2(c3cccc(N4Cc5c(cc(CN6CC[C@@H](F)[C@H](F)C6)cc5C(F)(F)F)C4=O)c3)COC2)CCCC1
InChIInChI=1S/C35H41F5N4O2/c1-3-25-8-4-5-9-27(42(2)22-41-25)16-34(20-46-21-34)24-7-6-10-26(15-24)44-18-29-28(33(44)45)13-23(14-30(29)35(38,39)40)17-43-12-11-31(36)32(37)19-43/h3,6-7,10,13-15,27,31-32H,1,4-5,8-9,11-12,16-22H2,2H3/t27?,31-,32-/m1/s1
InChIKeyGRIDRMDYPWOZLV-GICUAZGISA-N
XLogP6.86
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
6-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-[3-[3-[(9-methyl-7,9-diazaspiro[4.5]decan-8-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360527
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
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-[2-[aminomethyl(methyl)amino]-2-(methylamino)ethyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361272
2-[3-[3-[5-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 139361281
2-ethenylidenepentylidene-methyl-[1-[3-[3-[3-oxo-5-[(1S)-1-pyrrolidin-1-ylethyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]hexa-4,5-dien-2-yl]azanium
CID 153329860
2-[3-[3-[(5Z,7Z,9Z)-2-[aminomethyl(methyl)amino]-4-methylidenedodeca-5,7,9,11-tetraenyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 153329870
2-[3-[3-[2-[aminomethyl(methyl)amino]but-3-ynyl]oxetan-3-yl]phenyl]-6-[(1S)-1-pyrrolidin-1-ylethyl]-4-(trifluoromethyl)-3H-isoindol-1-one;cyclooctatetraene
CID 153329893
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200489

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=NCN(C)C(CC2(c3cccc(N4Cc5c(cc(CN6CC[C@@H](F)[C@H](F)C6)cc5C(F)(F)F)C4=O)c3)COC2)CCCC1.
What is the InChIKey of 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?
The InChIKey is GRIDRMDYPWOZLV-GICUAZGISA-N. The full InChI is InChI=1S/C35H41F5N4O2/c1-3-25-8-4-5-9-27(42(2)22-41-25)16-34(20-46-21-34)24-7-6-10-26(15-24)44-18-29-28(33(44)45)13-23(14-30(29)35(38,39)40)17-43-12-11-31(36)32(37)19-43/h3,6-7,10,13-15,27,31-32H,1,4-5,8-9,11-12,16-22H2,2H3/t27?,31-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 644.73 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139360418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).