4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

C32H33F3N6O2 — CID 58396223

IUPAC4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C32H33F3N6O2/c1-22-5-6-23(16-24(22)17-30-28(4-3-8-37-30)29-7-9-36-21-38-29)31(42)39-26-18-25(32(33,34)35)19-27(20-26)43-15-14-41-12-10-40(2)11-13-41/h3-9,16,18-21H,10-15,17H2,1-2H3,(H,39,42)
InChIKeyAIPAWRPEZUYMAQ-UHFFFAOYSA-N
MW590.65 g/mol
LogP5.34
Rot. Bonds9

About 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396223) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
PubChem CID58396223
Molecular FormulaC32H33F3N6O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC Name4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C32H33F3N6O2/c1-22-5-6-23(16-24(22)17-30-28(4-3-8-37-30)29-7-9-36-21-38-29)31(42)39-26-18-25(32(33,34)35)19-27(20-26)43-15-14-41-12-10-40(2)11-13-41/h3-9,16,18-21H,10-15,17H2,1-2H3,(H,39,42)
InChIKeyAIPAWRPEZUYMAQ-UHFFFAOYSA-N
XLogP5.34
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
2-(Methylamino)pyrimidine 52
CID 23646931

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396223) is 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The InChIKey is AIPAWRPEZUYMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-22-5-6-23(16-24(22)17-30-28(4-3-8-37-30)29-7-9-36-21-38-29)31(42)39-26-18-25(32(33,34)35)19-27(20-26)43-15-14-41-12-10-40(2)11-13-41/h3-9,16,18-21H,10-15,17H2,1-2H3,(H,39,42).
What are the key properties of 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 590.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).