4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C28H27FN2O3 — CID 69499547

IUPAC4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(F)cc(CCOCC3(c4ccccc4)CCN(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C28H27FN2O3/c29-26-17-22(16-24(18-26)23-8-6-21(19-30)7-9-23)10-15-34-20-28(25-4-2-1-3-5-25)11-13-31(14-12-28)27(32)33/h1-9,16-18H,10-15,20H2,(H,32,33)
InChIKeyOALSDCLCMZVBOS-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.64
Rot. Bonds7

About 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 69499547) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID69499547
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(F)cc(CCOCC3(c4ccccc4)CCN(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C28H27FN2O3/c29-26-17-22(16-24(18-26)23-8-6-21(19-30)7-9-23)10-15-34-20-28(25-4-2-1-3-5-25)11-13-31(14-12-28)27(32)33/h1-9,16-18H,10-15,20H2,(H,32,33)
InChIKeyOALSDCLCMZVBOS-UHFFFAOYSA-N
XLogP5.64
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 69499551
4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67405088
4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67403173
4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
CID 23149913
2-(4-fluorophenyl)-6-[2-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-4-(trifluoromethyl)pyridine
CID 68879357
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 55827578
2-(4-cyanophenoxy)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 17437937
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylic acid
CID 175742572
methyl 1-(2,4-difluoro-6-hydroxybenzoyl)-4-phenylpiperidine-4-carboxylate
CID 71883421
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 69499547) is 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is N#Cc1ccc(-c2cc(F)cc(CCOCC3(c4ccccc4)CCN(C(=O)O)CC3)c2)cc1.
What is the InChIKey of 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is OALSDCLCMZVBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c29-26-17-22(16-24(18-26)23-8-6-21(19-30)7-9-23)10-15-34-20-28(25-4-2-1-3-5-25)11-13-31(14-12-28)27(32)33/h1-9,16-18H,10-15,20H2,(H,32,33).
What are the key properties of 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 458.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69499547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).