2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid

C32H37F3N4O4 — CID 86712695

About 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid

2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid (PubChem CID 86712695) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid
• PubChem CID: 86712695
• Molecular Formula: C32H37F3N4O4
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.28
• IUPAC Name: 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid
• SMILES: Cc1ccc(CC(=O)O)c(CCc2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C32H37F3N4O4/c1-20-5-6-24(18-28(40)41)23(17-20)9-12-27-26(32(33,34)35)19-36-29(38-27)37-25-10-7-21(8-11-25)22-13-15-39(16-14-22)30(42)43-31(2,3)4/h5-8,10-11,17,19,22H,9,12-16,18H2,1-4H3,(H,40,41)(H,36,37,38)
• InChIKey: NNVBOSUMJHBXOL-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid (CID 86712695) is 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid is Cc1ccc(CC(=O)O)c(CCc2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)c1.

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

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

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

2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid has a molecular weight of 598.67 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 86712695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).