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

C23H28ClFN2O4 — CID 16657455

IUPAC2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H28ClFN2O4/c24-20-11-16(5-6-21(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/h1-6,11,18-19,26,28H,7-10,12-15H2,(H,29,30)/t19-/m0/s1
InChIKeyGSAXNGOLBQEDPW-IBGZPJMESA-N
MW450.94 g/mol
LogP3.10
Rot. Bonds10

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

2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (PubChem CID 16657455) has the molecular formula C23H28ClFN2O4 and a molecular weight of 450.94 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
PubChem CID16657455
Molecular FormulaC23H28ClFN2O4
Molecular Weight450.94 g/mol
Exact Mass450.17
IUPAC Name2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H28ClFN2O4/c24-20-11-16(5-6-21(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/h1-6,11,18-19,26,28H,7-10,12-15H2,(H,29,30)/t19-/m0/s1
InChIKeyGSAXNGOLBQEDPW-IBGZPJMESA-N
XLogP3.10
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.10
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-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (CID 16657455) is 2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The InChIKey is GSAXNGOLBQEDPW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28ClFN2O4/c24-20-11-16(5-6-21(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/h1-6,11,18-19,26,28H,7-10,12-15H2,(H,29,30)/t19-/m0/s1.
What are the key properties of 2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid has a molecular weight of 450.94 g/mol, XLogP of 3.10, 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-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is sourced from PubChem (CID 16657455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).