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

C36H39F3N6O3 — CID 68721563

IUPAC4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
SMILESCOc1ccc(C(CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C36H39F3N6O3/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/h3-6,8-11,13-15,17,22,29H,7,12,16,18-21,23-24H2,1-2H3,(H,40,41,42)
InChIKeyUDUKFDYVUPFEGT-UHFFFAOYSA-N
MW660.74 g/mol
LogP6.42
Rot. Bonds12

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

4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one (PubChem CID 68721563) has the molecular formula C36H39F3N6O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
PubChem CID68721563
Molecular FormulaC36H39F3N6O3
Molecular Weight660.74 g/mol
Exact Mass660.30
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
SMILESCOc1ccc(C(CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C36H39F3N6O3/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/h3-6,8-11,13-15,17,22,29H,7,12,16,18-21,23-24H2,1-2H3,(H,40,41,42)
InChIKeyUDUKFDYVUPFEGT-UHFFFAOYSA-N
XLogP6.42
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one (CID 68721563) is 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one is COc1ccc(C(CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?
The InChIKey is UDUKFDYVUPFEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O3/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/h3-6,8-11,13-15,17,22,29H,7,12,16,18-21,23-24H2,1-2H3,(H,40,41,42).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?
4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one has a molecular weight of 660.74 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 68721563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).