5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid

C26H29FN2O3 — CID 71243915

IUPAC5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CCC2CCCCN2)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C26H29FN2O3/c1-18-23(26(30)31)16-29(14-12-21-9-5-6-13-28-21)25(18)22-11-10-20(27)15-24(22)32-17-19-7-3-2-4-8-19/h2-4,7-8,10-11,15-16,21,28H,5-6,9,12-14,17H2,1H3,(H,30,31)
InChIKeyMIIHZTDHDSKDAA-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.41
Rot. Bonds8

About 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid

5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid (PubChem CID 71243915) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid
PubChem CID71243915
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CCC2CCCCN2)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C26H29FN2O3/c1-18-23(26(30)31)16-29(14-12-21-9-5-6-13-28-21)25(18)22-11-10-20(27)15-24(22)32-17-19-7-3-2-4-8-19/h2-4,7-8,10-11,15-16,21,28H,5-6,9,12-14,17H2,1H3,(H,30,31)
InChIKeyMIIHZTDHDSKDAA-UHFFFAOYSA-N
XLogP5.41
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid
CID 69124127
(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642002
5-fluoro-1-(2-piperidin-2-ylethyl)pyridin-2-one
CID 82147333
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
2-phenylmethoxy-6-(pyrrolidin-2-ylmethyl)phenol
CID 117455633
1-phenyl-4-(2-piperidin-2-ylethyl)piperazine
CID 43149880
5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
ethyl 2-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86320486
N-[(2-phenylmethoxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119736953

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid (CID 71243915) is 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cn(CCC2CCCCN2)c1-c1ccc(F)cc1OCc1ccccc1.
What is the InChIKey of 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid?
The InChIKey is MIIHZTDHDSKDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-18-23(26(30)31)16-29(14-12-21-9-5-6-13-28-21)25(18)22-11-10-20(27)15-24(22)32-17-19-7-3-2-4-8-19/h2-4,7-8,10-11,15-16,21,28H,5-6,9,12-14,17H2,1H3,(H,30,31).
What are the key properties of 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid?
5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid has a molecular weight of 436.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 71243915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).