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

C24H30ClFN2O3 — CID 16657397

IUPAC3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1OCCCNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClFN2O3/c25-20-6-2-18(3-7-20)17-28-13-10-22(11-14-28)27-12-1-15-31-23-16-21(26)8-4-19(23)5-9-24(29)30/h2-4,6-8,16,22,27H,1,5,9-15,17H2,(H,29,30)
InChIKeyKCTCUBOAXUFLKP-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.52
Rot. Bonds11

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

3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid (PubChem CID 16657397) has the molecular formula C24H30ClFN2O3 and a molecular weight of 448.97 g/mol. Its IUPAC name is 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid
PubChem CID16657397
Molecular FormulaC24H30ClFN2O3
Molecular Weight448.97 g/mol
Exact Mass448.19
IUPAC Name3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1OCCCNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClFN2O3/c25-20-6-2-18(3-7-20)17-28-13-10-22(11-14-28)27-12-1-15-31-23-16-21(26)8-4-19(23)5-9-24(29)30/h2-4,6-8,16,22,27H,1,5,9-15,17H2,(H,29,30)
InChIKeyKCTCUBOAXUFLKP-UHFFFAOYSA-N
XLogP4.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
CID 16061473
3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
CID 16657272
3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]propanoic acid
CID 16657274
3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid
CID 16657338
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetic acid
CID 16657339
2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657400
2-[2-[(2S)-3-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657403
2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657455
2-[2-[(2S)-3-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657457
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid
CID 16657459
2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
CID 16657534
2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
CID 16657605

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid (CID 16657397) is 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(F)cc1OCCCNC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid?
The InChIKey is KCTCUBOAXUFLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O3/c25-20-6-2-18(3-7-20)17-28-13-10-22(11-14-28)27-12-1-15-31-23-16-21(26)8-4-19(23)5-9-24(29)30/h2-4,6-8,16,22,27H,1,5,9-15,17H2,(H,29,30).
What are the key properties of 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid?
3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid has a molecular weight of 448.97 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 16657397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).