[1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone

C24H29FN2O2 — CID 53391951

IUPAC[1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN([C@H]2CN(Cc3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C24H29FN2O2/c25-21-8-6-19(7-9-21)24(29)20-10-14-27(15-11-20)22-17-26(13-12-23(22)28)16-18-4-2-1-3-5-18/h1-9,20,22-23,28H,10-17H2/t22-,23-/m0/s1
InChIKeyNXKOXFVSZFEZNX-GOTSBHOMSA-N
MW396.51 g/mol
LogP3.36
Rot. Bonds5

About [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone

[1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 53391951) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID53391951
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name[1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN([C@H]2CN(Cc3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C24H29FN2O2/c25-21-8-6-19(7-9-21)24(29)20-10-14-27(15-11-20)22-17-26(13-12-23(22)28)16-18-4-2-1-3-5-18/h1-9,20,22-23,28H,10-17H2/t22-,23-/m0/s1
InChIKeyNXKOXFVSZFEZNX-GOTSBHOMSA-N
XLogP3.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[(4-fluorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 449639
(4-fluorophenyl)-[1-[(3S,4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]piperidin-4-yl]methanone
CID 53391632
trans-1-(4-Fluorobenzyl)-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 9999116
3-[4-[2-(4-Fluorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-1-piperazinyl]-2-methyl-1-phenyl-1-propanone
CID 10004020
[(3R,4R)-4-hydroxy-3-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone
CID 10316732
3-{4-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-piperazin-1-yl}-2-methyl-1-phenyl-propan-1-one
CID 10481801
3-{4-[2-(4-Ethyl-piperazin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-piperazin-1-yl}-2-methyl-1-phenyl-propan-1-one
CID 10928744
1-(3-{[4-(4-Fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone
CID 16191941
[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidino)piperidino]-(3-phenylphenyl)methanone
CID 24817881
(4-fluorophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone
CID 46197007
(4-fluorophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride
CID 46197123
[(3R,4R)-4-hydroxy-3-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone;hydrochloride
CID 49861239

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 53391951) is [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1CCN([C@H]2CN(Cc3ccccc3)CC[C@@H]2O)CC1.
What is the InChIKey of [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is NXKOXFVSZFEZNX-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-21-8-6-19(7-9-21)24(29)20-10-14-27(15-11-20)22-17-26(13-12-23(22)28)16-18-4-2-1-3-5-18/h1-9,20,22-23,28H,10-17H2/t22-,23-/m0/s1.
What are the key properties of [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 396.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S)-1-benzyl-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 53391951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).