3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H33F3N6O5 — CID 58522565

IUPAC3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOCCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(OC)c2)CC1
InChIInChI=1S/C30H33F3N6O5/c1-38-17-19-5-4-6-23(25(19)28(38)41)44-27-21(30(31,32)33)16-34-29(37-27)36-22-8-7-18(15-24(22)43-3)26(40)35-20-9-11-39(12-10-20)13-14-42-2/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyWXJDTTGYNLEOLX-UHFFFAOYSA-N
MW614.63 g/mol
LogP4.47
Rot. Bonds10

About 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522565) has the molecular formula C30H33F3N6O5 and a molecular weight of 614.63 g/mol. Its IUPAC name is 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522565
Molecular FormulaC30H33F3N6O5
Molecular Weight614.63 g/mol
Exact Mass614.25
IUPAC Name3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOCCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(OC)c2)CC1
InChIInChI=1S/C30H33F3N6O5/c1-38-17-19-5-4-6-23(25(19)28(38)41)44-27-21(30(31,32)33)16-34-29(37-27)36-22-8-7-18(15-24(22)43-3)26(40)35-20-9-11-39(12-10-20)13-14-42-2/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyWXJDTTGYNLEOLX-UHFFFAOYSA-N
XLogP4.47
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522565) is 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COCCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(OC)c2)CC1.
What is the InChIKey of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WXJDTTGYNLEOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O5/c1-38-17-19-5-4-6-23(25(19)28(38)41)44-27-21(30(31,32)33)16-34-29(37-27)36-22-8-7-18(15-24(22)43-3)26(40)35-20-9-11-39(12-10-20)13-14-42-2/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37).
What are the key properties of 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 614.63 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).