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

C22H26ClFN2O2 — CID 110161343

IUPAC3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccc(Cl)c1)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26ClFN2O2/c23-18-3-1-2-17(16-18)8-12-25(15-11-22(27)28)21-9-13-26(14-10-21)20-6-4-19(24)5-7-20/h1-7,16,21H,8-15H2,(H,27,28)
InChIKeyWYUSTIYSUQCRSN-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.47
Rot. Bonds8

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

3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid (PubChem CID 110161343) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid
PubChem CID110161343
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccc(Cl)c1)C1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26ClFN2O2/c23-18-3-1-2-17(16-18)8-12-25(15-11-22(27)28)21-9-13-26(14-10-21)20-6-4-19(24)5-7-20/h1-7,16,21H,8-15H2,(H,27,28)
InChIKeyWYUSTIYSUQCRSN-UHFFFAOYSA-N
XLogP4.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-fluorophenyl)ethyl-[1-(4-methylphenyl)piperidin-4-yl]amino]acetic acid
CID 110161312
2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161320
2-[2-(4-chlorophenyl)ethyl-(1-phenylpiperidin-4-yl)amino]acetic acid
CID 110161318
2-[(4-fluorophenyl)methyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161354
2-[(3,5-difluorophenyl)methyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161375
1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991011
3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid
CID 114454911
2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161358
3-[cyclopropyl(2-hydroxyethyl)amino]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 110892137
2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid
CID 110161321
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135095407

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid (CID 110161343) is 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid is O=C(O)CCN(CCc1cccc(Cl)c1)C1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid?
The InChIKey is WYUSTIYSUQCRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c23-18-3-1-2-17(16-18)8-12-25(15-11-22(27)28)21-9-13-26(14-10-21)20-6-4-19(24)5-7-20/h1-7,16,21H,8-15H2,(H,27,28).
What are the key properties of 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid?
3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid has a molecular weight of 404.91 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 110161343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).