[(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone

C23H33FN2O3 — CID 176822275

IUPAC[(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2CCOC2)CC1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H33FN2O3/c24-20-3-1-2-17(12-20)16-4-6-21(7-5-16)29-15-19-13-26(10-8-22(19)25)23(27)18-9-11-28-14-18/h1-3,12,16,18-19,21-22H,4-11,13-15,25H2/t16?,18-,19?,21?,22+/m1/s1
InChIKeyKZRSMJXMLQSCCE-JOIPIAOLSA-N
MW404.53 g/mol
LogP3.08
Rot. Bonds5

About [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone

[(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 176822275) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID176822275
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name[(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
SMILESN[C@H]1CCN(C(=O)[C@@H]2CCOC2)CC1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H33FN2O3/c24-20-3-1-2-17(12-20)16-4-6-21(7-5-16)29-15-19-13-26(10-8-22(19)25)23(27)18-9-11-28-14-18/h1-3,12,16,18-19,21-22H,4-11,13-15,25H2/t16?,18-,19?,21?,22+/m1/s1
InChIKeyKZRSMJXMLQSCCE-JOIPIAOLSA-N
XLogP3.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 129357459
[(3S)-oxolan-3-yl]-[(3R)-3-phenylazepan-1-yl]methanone
CID 129354509
[2-(3-fluorophenyl)piperazin-1-yl]-(oxolan-3-yl)methanone;hydrochloride
CID 120735794
[(3S)-oxolan-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95272421
benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 166587280
4-(dimethylsulfinamoylamino)-1-(2-ethyl-4,4-difluoropentanoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;propane-1-thiol
CID 170638279
1-benzyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-4-one
CID 170638263
ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735021
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95598403
(1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine
CID 174325630
4-(3-fluorophenyl)oxan-3-amine
CID 84773511
(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine
CID 176822214

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone (CID 176822275) is [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone is N[C@H]1CCN(C(=O)[C@@H]2CCOC2)CC1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is KZRSMJXMLQSCCE-JOIPIAOLSA-N. The full InChI is InChI=1S/C23H33FN2O3/c24-20-3-1-2-17(12-20)16-4-6-21(7-5-16)29-15-19-13-26(10-8-22(19)25)23(27)18-9-11-28-14-18/h1-3,12,16,18-19,21-22H,4-11,13-15,25H2/t16?,18-,19?,21?,22+/m1/s1.
What are the key properties of [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
[(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 404.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 176822275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).