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

C32H37F3N6O3 — CID 68721191

IUPAC4-(4-cyclopropylpiperazin-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(C4CC4)CC3)C2=O)cc1OC
InChIInChI=1S/C32H37F3N6O3/c1-43-27-11-8-21(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/h3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38)
InChIKeyQYIBRHOSKLPCKY-UHFFFAOYSA-N
MW610.68 g/mol
LogP5.39
Rot. Bonds11

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

4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one (PubChem CID 68721191) has the molecular formula C32H37F3N6O3 and a molecular weight of 610.68 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
PubChem CID68721191
Molecular FormulaC32H37F3N6O3
Molecular Weight610.68 g/mol
Exact Mass610.29
IUPAC Name4-(4-cyclopropylpiperazin-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(C4CC4)CC3)C2=O)cc1OC
InChIInChI=1S/C32H37F3N6O3/c1-43-27-11-8-21(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/h3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38)
InChIKeyQYIBRHOSKLPCKY-UHFFFAOYSA-N
XLogP5.39
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 55.39
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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one (CID 68721191) is 4-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-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-cyclopropylpiperazin-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(C4CC4)CC3)C2=O)cc1OC.
What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?
The InChIKey is QYIBRHOSKLPCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O3/c1-43-27-11-8-21(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/h3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38).
What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?
4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one has a molecular weight of 610.68 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 68721191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).