4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide

C31H36F3N5O4 — CID 134301384

About 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide

4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide (PubChem CID 134301384) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide
• PubChem CID: 134301384
• Molecular Formula: C31H36F3N5O4
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.27
• IUPAC Name: 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide
• SMILES: COc1cc(C(=O)NC2CCCNC2)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(C)C)c2C(C)=O)n1
• InChI: InChI=1S/C31H36F3N5O4/c1-17(2)12-20-8-6-10-25(27(20)19(4)40)43-29-23(31(32,33)34)16-36-30(39-29)38-24-13-18(3)22(14-26(24)42-5)28(41)37-21-9-7-11-35-15-21/h6,8,10,13-14,16-17,21,35H,7,9,11-12,15H2,1-5H3,(H,37,41)(H,36,38,39)
• InChIKey: IEPFFWOMYLJCQM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide?

The IUPAC name of 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide (CID 134301384) is 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide.

What is the SMILES notation for 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide?

The canonical SMILES for 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide is COc1cc(C(=O)NC2CCCNC2)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(C)C)c2C(C)=O)n1.

What is the InChIKey of 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide?

The InChIKey is IEPFFWOMYLJCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-17(2)12-20-8-6-10-25(27(20)19(4)40)43-29-23(31(32,33)34)16-36-30(39-29)38-24-13-18(3)22(14-26(24)42-5)28(41)37-21-9-7-11-35-15-21/h6,8,10,13-14,16-17,21,35H,7,9,11-12,15H2,1-5H3,(H,37,41)(H,36,38,39).

What are the key properties of 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide?

4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide has a molecular weight of 599.65 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-acetyl-3-(2-methylpropyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methyl-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 134301384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).