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

C32H30F6N4O4 — CID 118303810

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

2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 118303810) has the molecular formula C32H30F6N4O4 and a molecular weight of 648.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 118303810
• Molecular Formula: C32H30F6N4O4
• Molecular Weight: 648.60 g/mol
• Exact Mass: 648.22
• IUPAC Name: 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1
• InChI: InChI=1S/C32H30F6N4O4/c1-30(2,3)46-29(45)42-14-12-20(13-15-42)19-5-9-24(10-6-19)40-28-39-18-25(32(36,37)38)26(41-28)11-7-21-16-23(31(33,34)35)8-4-22(21)17-27(43)44/h4-6,8-10,16,18,20H,12-15,17H2,1-3H3,(H,43,44)(H,39,40,41)
• InChIKey: FSGDORNWHZPQFD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.60
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid (CID 118303810) is 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid.

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

The canonical SMILES for 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1.

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

The InChIKey is FSGDORNWHZPQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N4O4/c1-30(2,3)46-29(45)42-14-12-20(13-15-42)19-5-9-24(10-6-19)40-28-39-18-25(32(36,37)38)26(41-28)11-7-21-16-23(31(33,34)35)8-4-22(21)17-27(43)44/h4-6,8-10,16,18,20H,12-15,17H2,1-3H3,(H,43,44)(H,39,40,41).

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

2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 648.60 g/mol, XLogP of 7.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 118303810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).