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

C29H33F3N6O3 — CID 59868713

IUPAC2-[(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(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C29H33F3N6O3/c1-40-24-9-8-19(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/h3,5-6,8-10,12,17,22,33H,4,7,11,13-16,18H2,1-2H3,(H,34,35,36)/t22-/m1/s1
InChIKeyVWPFGWGMGAWYFM-JOCHJYFZSA-N
MW570.62 g/mol
LogP4.51
Rot. Bonds10

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-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 59868713) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 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 Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
PubChem CID59868713
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC Name2-[(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(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C29H33F3N6O3/c1-40-24-9-8-19(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/h3,5-6,8-10,12,17,22,33H,4,7,11,13-16,18H2,1-2H3,(H,34,35,36)/t22-/m1/s1
InChIKeyVWPFGWGMGAWYFM-JOCHJYFZSA-N
XLogP4.51
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.51
H-Bond Donors ≤ 52
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 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 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one (CID 59868713) is 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 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 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(cccc3N3CCNCC3)C2=O)cc1OC.
What is the InChIKey of 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 VWPFGWGMGAWYFM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-40-24-9-8-19(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/h3,5-6,8-10,12,17,22,33H,4,7,11,13-16,18H2,1-2H3,(H,34,35,36)/t22-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-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 570.62 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59868713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).