4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one

C97H109F9N18O9 — CID 159067542

IUPAC4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C36H39F3N6O3.C32H37F3N6O3.C29H33F3N6O3/c1-47-31-14-13-26(22-32(31)48-2)29(12-7-16-40-35-41-17-15-33(42-35)36(37,38)39)45-24-28-27(34(45)46)10-6-11-30(28)44-20-18-43(19-21-44)23-25-8-4-3-5-9-25;1-43-27-11-8-21(19-28(27)44-2)25(7-4-13-36-31-37-14-12-29(38-31)32(33,34)35)41-20-24-23(30(41)42)5-3-6-26(24)40-17-15-39(16-18-40)22-9-10-22;1-40-24-9-8-19(17-25(24)41-2)22(7-4-11-34-28-35-12-10-26(36-28)29(30,31)32)38-18-21-20(27(38)39)5-3-6-23(21)37-15-13-33-14-16-37/h3-6,8-11,13-15,17,22,29H,7,12,16,18-21,23-24H2,1-2H3,(H,40,41,42);3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38);3,5-6,8-10,12,17,22,33H,4,7,11,13-16,18H2,1-2H3,(H,34,35,36)/t29-;25-;22-/m111/s1
InChIKeyJZGCCFKJSMNAMZ-HHGUBPETSA-N
MW1842.04 g/mol
LogP16.32
Rot. Bonds33

About 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one

4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one (PubChem CID 159067542) has the molecular formula C97H109F9N18O9 and a molecular weight of 1842.04 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
PubChem CID159067542
Molecular FormulaC97H109F9N18O9
Molecular Weight1842.04 g/mol
Exact Mass1840.85
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C36H39F3N6O3.C32H37F3N6O3.C29H33F3N6O3/c1-47-31-14-13-26(22-32(31)48-2)29(12-7-16-40-35-41-17-15-33(42-35)36(37,38)39)45-24-28-27(34(45)46)10-6-11-30(28)44-20-18-43(19-21-44)23-25-8-4-3-5-9-25;1-43-27-11-8-21(19-28(27)44-2)25(7-4-13-36-31-37-14-12-29(38-31)32(33,34)35)41-20-24-23(30(41)42)5-3-6-26(24)40-17-15-39(16-18-40)22-9-10-22;1-40-24-9-8-19(17-25(24)41-2)22(7-4-11-34-28-35-12-10-26(36-28)29(30,31)32)38-18-21-20(27(38)39)5-3-6-23(21)37-15-13-33-14-16-37/h3-6,8-11,13-15,17,22,29H,7,12,16,18-21,23-24H2,1-2H3,(H,40,41,42);3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38);3,5-6,8-10,12,17,22,33H,4,7,11,13-16,18H2,1-2H3,(H,34,35,36)/t29-;25-;22-/m111/s1
InChIKeyJZGCCFKJSMNAMZ-HHGUBPETSA-N
XLogP16.32
TPSA257.97 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001842.04
LogP ≤ 516.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one with MolForge

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Related Compounds

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164610394
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164624462
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164624709
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide
CID 164616214
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 59868706
4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 59868710
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 59868711
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 59868713
4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 68721191
4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 68721563
5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(diethylamino)-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 87434510
N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
CID 134551064

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one (CID 159067542) is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one is COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The InChIKey is JZGCCFKJSMNAMZ-HHGUBPETSA-N. The full InChI is InChI=1S/C36H39F3N6O3.C32H37F3N6O3.C29H33F3N6O3/c1-47-31-14-13-26(22-32(31)48-2)29(12-7-16-40-35-41-17-15-33(42-35)36(37,38)39)45-24-28-27(34(45)46)10-6-11-30(28)44-20-18-43(19-21-44)23-25-8-4-3-5-9-25;1-43-27-11-8-21(19-28(27)44-2)25(7-4-13-36-31-37-14-12-29(38-31)32(33,34)35)41-20-24-23(30(41)42)5-3-6-26(24)40-17-15-39(16-18-40)22-9-10-22;1-40-24-9-8-19(17-25(24)41-2)22(7-4-11-34-28-35-12-10-26(36-28)29(30,31)32)38-18-21-20(27(38)39)5-3-6-23(21)37-15-13-33-14-16-37/h3-6,8-11,13-15,17,22,29H,7,12,16,18-21,23-24H2,1-2H3,(H,40,41,42);3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38);3,5-6,8-10,12,17,22,33H,4,7,11,13-16,18H2,1-2H3,(H,34,35,36)/t29-;25-;22-/m111/s1.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one?
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one has a molecular weight of 1842.04 g/mol, XLogP of 16.32, 33 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 159067542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).