2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid

C29H30F3N5O4 — CID 78036903

About 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid

2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid (PubChem CID 78036903) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid
• PubChem CID: 78036903
• Molecular Formula: C29H30F3N5O4
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C=Cc4cc(C(=O)O)ccn4)n3)cc2)CC1
• InChI: InChI=1S/C29H30F3N5O4/c1-28(2,3)41-27(40)37-14-11-19(12-15-37)18-4-6-21(7-5-18)35-26-34-17-23(29(30,31)32)24(36-26)9-8-22-16-20(25(38)39)10-13-33-22/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,38,39)(H,34,35,36)
• InChIKey: UXJAMMCOEMYYPK-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid (CID 78036903) is 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C=Cc4cc(C(=O)O)ccn4)n3)cc2)CC1.

What is the InChIKey of 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid?

The InChIKey is UXJAMMCOEMYYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-28(2,3)41-27(40)37-14-11-19(12-15-37)18-4-6-21(7-5-18)35-26-34-17-23(29(30,31)32)24(36-26)9-8-22-16-20(25(38)39)10-13-33-22/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,38,39)(H,34,35,36).

What are the key properties of 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid?

2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid has a molecular weight of 569.58 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 78036903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).