[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone

C28H31FN2O2 — CID 56852965

IUPAC[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1)N1CCCC1
InChIInChI=1S/C28H31FN2O2/c29-26-8-5-9-27(16-26)33-20-22-15-25(28(32)31-12-3-4-13-31)19-30(18-22)17-21-10-11-23-6-1-2-7-24(23)14-21/h1-2,5-11,14,16,22,25H,3-4,12-13,15,17-20H2/t22-,25+/m0/s1
InChIKeyJWZJNRDAZYYSPT-WIOPSUGQSA-N
MW446.57 g/mol
LogP5.12
Rot. Bonds6

About [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56852965) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID56852965
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1)N1CCCC1
InChIInChI=1S/C28H31FN2O2/c29-26-8-5-9-27(16-26)33-20-22-15-25(28(32)31-12-3-4-13-31)19-30(18-22)17-21-10-11-23-6-1-2-7-24(23)14-21/h1-2,5-11,14,16,22,25H,3-4,12-13,15,17-20H2/t22-,25+/m0/s1
InChIKeyJWZJNRDAZYYSPT-WIOPSUGQSA-N
XLogP5.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857310
(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853484
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56856122
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 56853508
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]methanone
CID 56857916
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N,N-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857375
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 56860922
[(3R,5S)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 131902956
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56854833
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857620

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 56852965) is [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1)N1CCCC1.
What is the InChIKey of [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JWZJNRDAZYYSPT-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-26-8-5-9-27(16-26)33-20-22-15-25(28(32)31-12-3-4-13-31)19-30(18-22)17-21-10-11-23-6-1-2-7-24(23)14-21/h1-2,5-11,14,16,22,25H,3-4,12-13,15,17-20H2/t22-,25+/m0/s1.
What are the key properties of [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 446.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56852965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).