lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate

C32H36F3LiN4O4 — CID 71208836

About lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate

lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate (PubChem CID 71208836) has the molecular formula C32H36F3LiN4O4 and a molecular weight of 604.60 g/mol. Its IUPAC name is lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate
• PubChem CID: 71208836
• Molecular Formula: C32H36F3LiN4O4
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.28
• IUPAC Name: lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate
• SMILES: CC(C(=O)[O-])c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.[Li+]
• InChI: InChI=1S/C32H37F3N4O4.Li/c1-20(28(40)41)25-8-6-5-7-23(25)11-14-27-26(32(33,34)35)19-36-29(38-27)37-24-12-9-21(10-13-24)22-15-17-39(18-16-22)30(42)43-31(2,3)4;/h5-10,12-13,19-20,22H,11,14-18H2,1-4H3,(H,40,41)(H,36,37,38);/q;+1/p-1
• InChIKey: YPJQZGNVJHIPNX-UHFFFAOYSA-M
• XLogP: 3.00
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate?

The IUPAC name of lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate (CID 71208836) is lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate.

What is the SMILES notation for lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate?

The canonical SMILES for lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate is CC(C(=O)[O-])c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.[Li+].

What is the InChIKey of lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate?

The InChIKey is YPJQZGNVJHIPNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37F3N4O4.Li/c1-20(28(40)41)25-8-6-5-7-23(25)11-14-27-26(32(33,34)35)19-36-29(38-27)37-24-12-9-21(10-13-24)22-15-17-39(18-16-22)30(42)43-31(2,3)4;/h5-10,12-13,19-20,22H,11,14-18H2,1-4H3,(H,40,41)(H,36,37,38);/q;+1/p-1.

What are the key properties of lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate?

lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate has a molecular weight of 604.60 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanoate is sourced from PubChem (CID 71208836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).