(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

C24H31FN2O3 — CID 56860922

IUPAC(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1
InChIInChI=1S/C24H31FN2O3/c1-17(2)12-26-24(29)20-10-19(16-30-23-5-3-4-21(25)11-23)14-27(15-20)13-18-6-8-22(28)9-7-18/h3-9,11,17,19-20,28H,10,12-16H2,1-2H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyAUTOBCAOKNGENR-VQTJNVASSA-N
MW414.52 g/mol
LogP3.82
Rot. Bonds8

About (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 56860922) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID56860922
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1
InChIInChI=1S/C24H31FN2O3/c1-17(2)12-26-24(29)20-10-19(16-30-23-5-3-4-21(25)11-23)14-27(15-20)13-18-6-8-22(28)9-7-18/h3-9,11,17,19-20,28H,10,12-16H2,1-2H3,(H,26,29)/t19-,20+/m0/s1
InChIKeyAUTOBCAOKNGENR-VQTJNVASSA-N
XLogP3.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 56853508
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857310
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3R,5S)-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-1-(2-methylpropyl)piperidine-3-carboxamide
CID 56860070
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 56858482
(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853484
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56854660
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
CID 56853754
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56852965
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56856122
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56858142
(3R,5S)-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56852156

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide (CID 56860922) is (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide is CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1.
What is the InChIKey of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is AUTOBCAOKNGENR-VQTJNVASSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-17(2)12-26-24(29)20-10-19(16-30-23-5-3-4-21(25)11-23)14-27(15-20)13-18-6-8-22(28)9-7-18/h3-9,11,17,19-20,28H,10,12-16H2,1-2H3,(H,26,29)/t19-,20+/m0/s1.
What are the key properties of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 414.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 56860922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).