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

C36H46F4N4O2 — CID 139360702

IUPAC2-[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
SMILESCC1NCN(C)C(CC2(c3cccc(N4Cc5c(cc(CN6CCC[C@H](F)C6)cc5C(F)(F)F)C4=O)c3)COC2)C1C1CCCC1
InChIInChI=1S/C36H46F4N4O2/c1-23-33(25-7-3-4-8-25)32(42(2)22-41-23)16-35(20-46-21-35)26-9-5-11-28(15-26)44-19-30-29(34(44)45)13-24(14-31(30)36(38,39)40)17-43-12-6-10-27(37)18-43/h5,9,11,13-15,23,25,27,32-33,41H,3-4,6-8,10,12,16-22H2,1-2H3/t23?,27-,32?,33?/m0/s1
InChIKeyNBDJFWBDVZKJFB-CWDJJPPVSA-N
MW642.78 g/mol
LogP6.51
Rot. Bonds7

About 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

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 (PubChem CID 139360702) has the molecular formula C36H46F4N4O2 and a molecular weight of 642.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139360702
Molecular FormulaC36H46F4N4O2
Molecular Weight642.78 g/mol
Exact Mass642.36
IUPAC Name2-[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
SMILESCC1NCN(C)C(CC2(c3cccc(N4Cc5c(cc(CN6CCC[C@H](F)C6)cc5C(F)(F)F)C4=O)c3)COC2)C1C1CCCC1
InChIInChI=1S/C36H46F4N4O2/c1-23-33(25-7-3-4-8-25)32(42(2)22-41-23)16-35(20-46-21-35)26-9-5-11-28(15-26)44-19-30-29(34(44)45)13-24(14-31(30)36(38,39)40)17-43-12-6-10-27(37)18-43/h5,9,11,13-15,23,25,27,32-33,41H,3-4,6-8,10,12,16-22H2,1-2H3/t23?,27-,32?,33?/m0/s1
InChIKeyNBDJFWBDVZKJFB-CWDJJPPVSA-N
XLogP6.51
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
CID 155147243
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-spiro[1,2-dihydroindole-3,4'-oxane]-6-ylbenzamide
CID 155153105
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155147016
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(3,3,3-trifluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[indoline-3,4''-pyran]-6-yl)benzamide
CID 155147083
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-6-fluoro-5-(1-isopropyl-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)-2-methylbenzamide
CID 155147132
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(2,2,3,3,3-pentafluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155147152
N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(3-fluoro-tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(2-oxo-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155147162
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-6-fluoro-2-methyl-5-(1-propyl-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152895
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(2-carbonyl-1-(3,3,3-trifluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152897
5-(1-trifluoroacetyl-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)-N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzamide
CID 155152903
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(2,2,2-trifluoroethyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152915
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(2-carbonyl-1-(2,2,2-trifluoroethyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152922

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1NCN(C)C(CC2(c3cccc(N4Cc5c(cc(CN6CCC[C@H](F)C6)cc5C(F)(F)F)C4=O)c3)COC2)C1C1CCCC1.
What is the InChIKey of 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?
The InChIKey is NBDJFWBDVZKJFB-CWDJJPPVSA-N. The full InChI is InChI=1S/C36H46F4N4O2/c1-23-33(25-7-3-4-8-25)32(42(2)22-41-23)16-35(20-46-21-35)26-9-5-11-28(15-26)44-19-30-29(34(44)45)13-24(14-31(30)36(38,39)40)17-43-12-6-10-27(37)18-43/h5,9,11,13-15,23,25,27,32-33,41H,3-4,6-8,10,12,16-22H2,1-2H3/t23?,27-,32?,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.78 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139360702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).