N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide

C28H35F3N4O4 — CID 25125424

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)C(F)(F)F)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C28H35F3N4O4/c1-4-33-13-15-34(16-14-33)23-8-5-7-20-21(23)18-35(26(20)36)22(9-6-12-32-27(37)28(29,30)31)19-10-11-24(38-2)25(17-19)39-3/h5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H,32,37)/t22-/m1/s1
InChIKeyVYFPJOVZRMNKCH-JOCHJYFZSA-N
MW548.61 g/mol
LogP4.00
Rot. Bonds10

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide (PubChem CID 25125424) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
PubChem CID25125424
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)C(F)(F)F)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C28H35F3N4O4/c1-4-33-13-15-34(16-14-33)23-8-5-7-20-21(23)18-35(26(20)36)22(9-6-12-32-27(37)28(29,30)31)19-10-11-24(38-2)25(17-19)39-3/h5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H,32,37)/t22-/m1/s1
InChIKeyVYFPJOVZRMNKCH-JOCHJYFZSA-N
XLogP4.00
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide (CID 25125424) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)C(F)(F)F)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is VYFPJOVZRMNKCH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-4-33-13-15-34(16-14-33)23-8-5-7-20-21(23)18-35(26(20)36)22(9-6-12-32-27(37)28(29,30)31)19-10-11-24(38-2)25(17-19)39-3/h5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H,32,37)/t22-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 548.61 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 25125424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).