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

C28H33ClF6N2O8 — CID 87486047

IUPAC2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C(=O)O)c1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31ClN2O4.2C2HF3O2/c1-17(24(29)30)22-4-2-3-5-23(22)31-16-21(28)14-26-20-10-12-27(13-11-20)15-18-6-8-19(25)9-7-18;2*3-2(4,5)1(6)7/h2-9,17,20-21,26,28H,10-16H2,1H3,(H,29,30);2*(H,6,7)/t17?,21-;;/m0../s1
InChIKeyQBEMEUYNGZSFMA-WOZUCDSDSA-N
MW675.02 g/mol
LogP4.79
Rot. Bonds10

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

2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87486047) has the molecular formula C28H33ClF6N2O8 and a molecular weight of 675.02 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87486047
Molecular FormulaC28H33ClF6N2O8
Molecular Weight675.02 g/mol
Exact Mass674.18
IUPAC Name2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C(=O)O)c1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31ClN2O4.2C2HF3O2/c1-17(24(29)30)22-4-2-3-5-23(22)31-16-21(28)14-26-20-10-12-27(13-11-20)15-18-6-8-19(25)9-7-18;2*3-2(4,5)1(6)7/h2-9,17,20-21,26,28H,10-16H2,1H3,(H,29,30);2*(H,6,7)/t17?,21-;;/m0../s1
InChIKeyQBEMEUYNGZSFMA-WOZUCDSDSA-N
XLogP4.79
TPSA156.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.02
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[4-chloro-2-[(2R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 67120191
N-[2-[3-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 10184291
N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 10206038
1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-phenoxypropan-2-ol
CID 141051697
N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 10159975
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4969396
N-[2-[3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-methylphenyl]acetamide
CID 10159723
ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate
CID 7875002
1-[(1-benzylpiperidin-4-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 3633998
1-(cyclooctylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4799215
2-(4-chlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 25057052

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87486047) is 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid) is CC(C(=O)O)c1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QBEMEUYNGZSFMA-WOZUCDSDSA-N. The full InChI is InChI=1S/C24H31ClN2O4.2C2HF3O2/c1-17(24(29)30)22-4-2-3-5-23(22)31-16-21(28)14-26-20-10-12-27(13-11-20)15-18-6-8-19(25)9-7-18;2*3-2(4,5)1(6)7/h2-9,17,20-21,26,28H,10-16H2,1H3,(H,29,30);2*(H,6,7)/t17?,21-;;/m0../s1.
What are the key properties of 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 675.02 g/mol, XLogP of 4.79, 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-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87486047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).