[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C24H29FN2O3 — CID 56857310

IUPAC[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1)N1CCCC1
InChIInChI=1S/C24H29FN2O3/c25-21-4-3-5-23(13-21)30-17-19-12-20(24(29)27-10-1-2-11-27)16-26(15-19)14-18-6-8-22(28)9-7-18/h3-9,13,19-20,28H,1-2,10-12,14-17H2/t19-,20+/m0/s1
InChIKeyXVXTXZPNYKWQKU-VQTJNVASSA-N
MW412.51 g/mol
LogP3.67
Rot. Bonds6

About [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56857310) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID56857310
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1)N1CCCC1
InChIInChI=1S/C24H29FN2O3/c25-21-4-3-5-23(13-21)30-17-19-12-20(24(29)27-10-1-2-11-27)16-26(15-19)14-18-6-8-22(28)9-7-18/h3-9,13,19-20,28H,1-2,10-12,14-17H2/t19-,20+/m0/s1
InChIKeyXVXTXZPNYKWQKU-VQTJNVASSA-N
XLogP3.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56852965
(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]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 56860922
[(3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 56852374
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56856122
[(3R,5S)-1-benzyl-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 131902956
(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)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857620
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
CID 56855053
(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]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 56857310) is [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1)N1CCCC1.
What is the InChIKey of [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XVXTXZPNYKWQKU-VQTJNVASSA-N. The full InChI is InChI=1S/C24H29FN2O3/c25-21-4-3-5-23(13-21)30-17-19-12-20(24(29)27-10-1-2-11-27)16-26(15-19)14-18-6-8-22(28)9-7-18/h3-9,13,19-20,28H,1-2,10-12,14-17H2/t19-,20+/m0/s1.
What are the key properties of [(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 412.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 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]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56857310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).