2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)

C27H30F8N2O8 — CID 87485938

About 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87485938) has the molecular formula C27H30F8N2O8 and a molecular weight of 662.53 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87485938
• Molecular Formula: C27H30F8N2O8
• Molecular Weight: 662.53 g/mol
• Exact Mass: 662.19
• IUPAC Name: 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C23H28F2N2O4.2C2HF3O2/c24-20-6-5-16(11-21(20)25)14-27-9-7-18(8-10-27)26-13-19(28)15-31-22-4-2-1-3-17(22)12-23(29)30;2*3-2(4,5)1(6)7/h1-6,11,18-19,26,28H,7-10,12-15H2,(H,29,30);2*(H,6,7)/t19-;;/m0../s1
• InChIKey: LTZNJWKUEFXOJD-TXEPZDRESA-N
• XLogP: 3.85
• TPSA: 156.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 87485938) is 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)c(F)c2)CC1.

What is the InChIKey of 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LTZNJWKUEFXOJD-TXEPZDRESA-N. The full InChI is InChI=1S/C23H28F2N2O4.2C2HF3O2/c24-20-6-5-16(11-21(20)25)14-27-9-7-18(8-10-27)26-13-19(28)15-31-22-4-2-1-3-17(22)12-23(29)30;2*3-2(4,5)1(6)7/h1-6,11,18-19,26,28H,7-10,12-15H2,(H,29,30);2*(H,6,7)/t19-;;/m0../s1.

What are the key properties of 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87485938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).