4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H34F3N5O5 — CID 58525366

IUPAC4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1ccc(OC)c(CCOc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H34F3N5O5/c1-37-12-9-20(10-13-37)34-26(38)19-5-7-23(25(16-19)41-4)35-28-33-17-22(29(30,31)32)27(36-28)42-14-11-18-15-21(39-2)6-8-24(18)40-3/h5-8,15-17,20H,9-14H2,1-4H3,(H,34,38)(H,33,35,36)
InChIKeySXXOMSYACCMPRJ-UHFFFAOYSA-N
MW589.62 g/mol
LogP4.71
Rot. Bonds11

About 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58525366) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58525366
Molecular FormulaC29H34F3N5O5
Molecular Weight589.62 g/mol
Exact Mass589.25
IUPAC Name4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1ccc(OC)c(CCOc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H34F3N5O5/c1-37-12-9-20(10-13-37)34-26(38)19-5-7-23(25(16-19)41-4)35-28-33-17-22(29(30,31)32)27(36-28)42-14-11-18-15-21(39-2)6-8-24(18)40-3/h5-8,15-17,20H,9-14H2,1-4H3,(H,34,38)(H,33,35,36)
InChIKeySXXOMSYACCMPRJ-UHFFFAOYSA-N
XLogP4.71
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58525366) is 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1ccc(OC)c(CCOc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is SXXOMSYACCMPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-37-12-9-20(10-13-37)34-26(38)19-5-7-23(25(16-19)41-4)35-28-33-17-22(29(30,31)32)27(36-28)42-14-11-18-15-21(39-2)6-8-24(18)40-3/h5-8,15-17,20H,9-14H2,1-4H3,(H,34,38)(H,33,35,36).
What are the key properties of 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 589.62 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58525366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).