(2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

C28H31F6NO3 — CID 118301853

About (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 118301853) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 118301853
• Molecular Formula: C28H31F6NO3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: C[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)c1)C1CC1
• InChI: InChI=1S/C28H31F6NO3/c1-17(26(36)37)25(19-5-6-19)20-3-2-4-23(14-20)38-16-18-9-11-35(12-10-18)15-21-13-22(27(29,30)31)7-8-24(21)28(32,33)34/h2-4,7-8,13-14,17-19,25H,5-6,9-12,15-16H2,1H3,(H,36,37)/t17-,25-/m0/s1
• InChIKey: HLBUJSIBJDQPHO-GKVSMKOHSA-N
• XLogP: 7.23
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 118301853) is (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OCC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)c1)C1CC1.

What is the InChIKey of (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is HLBUJSIBJDQPHO-GKVSMKOHSA-N. The full InChI is InChI=1S/C28H31F6NO3/c1-17(26(36)37)25(19-5-6-19)20-3-2-4-23(14-20)38-16-18-9-11-35(12-10-18)15-21-13-22(27(29,30)31)7-8-24(21)28(32,33)34/h2-4,7-8,13-14,17-19,25H,5-6,9-12,15-16H2,1H3,(H,36,37)/t17-,25-/m0/s1.

What are the key properties of (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?

(2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 543.55 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 118301853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).