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

C23H29FN2O4 — CID 16657399

IUPAC2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN2O4/c24-19-7-5-17(6-8-19)15-26-11-9-20(10-12-26)25-14-21(27)16-30-22-4-2-1-3-18(22)13-23(28)29/h1-8,20-21,25,27H,9-16H2,(H,28,29)/t21-/m0/s1
InChIKeyYIMZNFOAJWSESQ-NRFANRHFSA-N
MW416.49 g/mol
LogP2.45
Rot. Bonds10

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

2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (PubChem CID 16657399) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
PubChem CID16657399
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN2O4/c24-19-7-5-17(6-8-19)15-26-11-9-20(10-12-26)25-14-21(27)16-30-22-4-2-1-3-18(22)13-23(28)29/h1-8,20-21,25,27H,9-16H2,(H,28,29)/t21-/m0/s1
InChIKeyYIMZNFOAJWSESQ-NRFANRHFSA-N
XLogP2.45
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (CID 16657399) is 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The InChIKey is YIMZNFOAJWSESQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29FN2O4/c24-19-7-5-17(6-8-19)15-26-11-9-20(10-12-26)25-14-21(27)16-30-22-4-2-1-3-18(22)13-23(28)29/h1-8,20-21,25,27H,9-16H2,(H,28,29)/t21-/m0/s1.
What are the key properties of 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid has a molecular weight of 416.49 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is sourced from PubChem (CID 16657399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).