2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid

C25H32F6N2O6 — CID 86636085

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid (PubChem CID 86636085) has the molecular formula C25H32F6N2O6 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
• PubChem CID: 86636085
• Molecular Formula: C25H32F6N2O6
• Molecular Weight: 570.53 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC(CC(=O)O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32F6N2O6/c1-6-17-10-18(11-19(12-20(34)35)33(17)22(37)39-23(2,3)4)32(21(36)38-5)13-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-9,17-19H,6,10-13H2,1-5H3,(H,34,35)
• InChIKey: UEQTYZCTUSDTCJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?

The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid (CID 86636085) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC(CC(=O)O)N1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?

The InChIKey is UEQTYZCTUSDTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N2O6/c1-6-17-10-18(11-19(12-20(34)35)33(17)22(37)39-23(2,3)4)32(21(36)38-5)13-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-9,17-19H,6,10-13H2,1-5H3,(H,34,35).

What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid has a molecular weight of 570.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 86636085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).