3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid

C24H30ClFN2O4 — CID 16657272

IUPAC3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClFN2O4/c25-19-5-1-17(2-6-19)15-28-11-9-21(10-12-28)27-14-22(29)16-32-23-13-20(26)7-3-18(23)4-8-24(30)31/h1-3,5-7,13,21-22,27,29H,4,8-12,14-16H2,(H,30,31)/t22-/m0/s1
InChIKeyNKOGNMRHXIZYML-QFIPXVFZSA-N
MW464.97 g/mol
LogP3.49
Rot. Bonds11

About 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid

3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid (PubChem CID 16657272) has the molecular formula C24H30ClFN2O4 and a molecular weight of 464.97 g/mol. Its IUPAC name is 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
PubChem CID16657272
Molecular FormulaC24H30ClFN2O4
Molecular Weight464.97 g/mol
Exact Mass464.19
IUPAC Name3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClFN2O4/c25-19-5-1-17(2-6-19)15-28-11-9-21(10-12-28)27-14-22(29)16-32-23-13-20(26)7-3-18(23)4-8-24(30)31/h1-3,5-7,13,21-22,27,29H,4,8-12,14-16H2,(H,30,31)/t22-/m0/s1
InChIKeyNKOGNMRHXIZYML-QFIPXVFZSA-N
XLogP3.49
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid (CID 16657272) is 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(F)cc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
The InChIKey is NKOGNMRHXIZYML-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30ClFN2O4/c25-19-5-1-17(2-6-19)15-28-11-9-21(10-12-28)27-14-22(29)16-32-23-13-20(26)7-3-18(23)4-8-24(30)31/h1-3,5-7,13,21-22,27,29H,4,8-12,14-16H2,(H,30,31)/t22-/m0/s1.
What are the key properties of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid has a molecular weight of 464.97 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 16657272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).