1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C26H26FNO3 — CID 3671648

IUPAC1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(OCc3ccccc3)cc2)c2cccc(F)c2)C1
InChIInChI=1S/C26H26FNO3/c27-23-10-4-8-21(16-23)25(28-15-5-9-22(17-28)26(29)30)20-11-13-24(14-12-20)31-18-19-6-2-1-3-7-19/h1-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,(H,29,30)
InChIKeyQHRKCTYLYVWOAZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.29
Rot. Bonds7

About 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3671648) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3671648
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(OCc3ccccc3)cc2)c2cccc(F)c2)C1
InChIInChI=1S/C26H26FNO3/c27-23-10-4-8-21(16-23)25(28-15-5-9-22(17-28)26(29)30)20-11-13-24(14-12-20)31-18-19-6-2-1-3-7-19/h1-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,(H,29,30)
InChIKeyQHRKCTYLYVWOAZ-UHFFFAOYSA-N
XLogP5.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[1-benzothiophen-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4210181
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(2,4-difluorophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 5014352
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4011460
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3671648) is 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(OCc3ccccc3)cc2)c2cccc(F)c2)C1.
What is the InChIKey of 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QHRKCTYLYVWOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c27-23-10-4-8-21(16-23)25(28-15-5-9-22(17-28)26(29)30)20-11-13-24(14-12-20)31-18-19-6-2-1-3-7-19/h1-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,(H,29,30).
What are the key properties of 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3671648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).