4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C27H25FN2O3 — CID 69499551

IUPAC4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2ccccc2)cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C27H25FN2O3/c28-25-22(17-29)15-21(20-7-3-1-4-8-20)16-23(25)18-33-19-27(24-9-5-2-6-10-24)11-13-30(14-12-27)26(31)32/h1-10,15-16H,11-14,18-19H2,(H,31,32)
InChIKeyLJVZEFMDZBZWMI-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.59
Rot. Bonds6

About 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 69499551) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID69499551
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2ccccc2)cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C27H25FN2O3/c28-25-22(17-29)15-21(20-7-3-1-4-8-20)16-23(25)18-33-19-27(24-9-5-2-6-10-24)11-13-30(14-12-27)26(31)32/h1-10,15-16H,11-14,18-19H2,(H,31,32)
InChIKeyLJVZEFMDZBZWMI-UHFFFAOYSA-N
XLogP5.59
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 69499547
4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67405088
4-phenyl-4-[[5-(trifluoromethyl)-1H-indol-7-yl]methoxymethyl]piperidine-1-carboxylate
CID 154246446
4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
CID 67402917
4-(4-fluorophenyl)-4-[[1-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
CID 67404680
4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid
CID 129116027
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
4-(4-hydroxyphenyl)-4-phenylpiperidine-1-carboxylic acid
CID 91426619
4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67403173
tert-butyl 4-[(6-methyl-1H-benzimidazol-4-yl)methoxymethyl]-4-phenylpiperidine-1-carboxylate
CID 71035457
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 69499551) is 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is N#Cc1cc(-c2ccccc2)cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)c1F.
What is the InChIKey of 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is LJVZEFMDZBZWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c28-25-22(17-29)15-21(20-7-3-1-4-8-20)16-23(25)18-33-19-27(24-9-5-2-6-10-24)11-13-30(14-12-27)26(31)32/h1-10,15-16H,11-14,18-19H2,(H,31,32).
What are the key properties of 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69499551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).