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

C30H33F3N6O4 — CID 58522589

IUPACN-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-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(C)c2)CC1
InChIInChI=1S/C30H33F3N6O4/c1-18-15-19(26(40)35-21-9-11-39(12-10-21)13-14-42-3)7-8-23(18)36-29-34-16-22(30(31,32)33)27(37-29)43-24-6-4-5-20-17-38(2)28(41)25(20)24/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyMPFLJFPOUPQONG-UHFFFAOYSA-N
MW598.63 g/mol
LogP4.77
Rot. Bonds9

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

N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522589) has the molecular formula C30H33F3N6O4 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522589
Molecular FormulaC30H33F3N6O4
Molecular Weight598.63 g/mol
Exact Mass598.25
IUPAC NameN-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-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(C)c2)CC1
InChIInChI=1S/C30H33F3N6O4/c1-18-15-19(26(40)35-21-9-11-39(12-10-21)13-14-42-3)7-8-23(18)36-29-34-16-22(30(31,32)33)27(37-29)43-24-6-4-5-20-17-38(2)28(41)25(20)24/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyMPFLJFPOUPQONG-UHFFFAOYSA-N
XLogP4.77
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 46207957
CID 46207957
CID 137628657
CID 137628657
CID 57340674
CID 57340674
CID 146552504
CID 146552504
CID 58522530
CID 58522530
CID 137478813
CID 137478813
CID 146309712
CID 146309712
CID 153567143
CID 153567143
CID 46196526
CID 46196526
CID 46207827
CID 46207827
CID 46207955
CID 46207955
CID 46207956
CID 46207956

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522589) is N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-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(C)c2)CC1.
What is the InChIKey of N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is MPFLJFPOUPQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O4/c1-18-15-19(26(40)35-21-9-11-39(12-10-21)13-14-42-3)7-8-23(18)36-29-34-16-22(30(31,32)33)27(37-29)43-24-6-4-5-20-17-38(2)28(41)25(20)24/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37).
What are the key properties of N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 598.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).