[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone

C20H21Cl2NO3 — CID 26328496

IUPAC[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone
SMILESCOc1cc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)cc(Cl)c1O
InChIInChI=1S/C20H21Cl2NO3/c1-26-18-9-13(8-17(22)20(18)25)11-23-7-3-5-15(12-23)19(24)14-4-2-6-16(21)10-14/h2,4,6,8-10,15,25H,3,5,7,11-12H2,1H3/t15-/m0/s1
InChIKeyUIPGFDHUYANJBF-HNNXBMFYSA-N
MW394.30 g/mol
LogP4.80
Rot. Bonds5

About [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone

[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone (PubChem CID 26328496) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone
PubChem CID26328496
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone
SMILESCOc1cc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)cc(Cl)c1O
InChIInChI=1S/C20H21Cl2NO3/c1-26-18-9-13(8-17(22)20(18)25)11-23-7-3-5-15(12-23)19(24)14-4-2-6-16(21)10-14/h2,4,6,8-10,15,25H,3,5,7,11-12H2,1H3/t15-/m0/s1
InChIKeyUIPGFDHUYANJBF-HNNXBMFYSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone with MolForge

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Related Compounds

[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 26336876
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
(3-chlorophenyl)-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45240140
(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25298707
N-[4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 26405826
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 23723344
(3-chlorophenyl)-[1-(2-hydroxyethyl)piperidin-3-yl]methanone
CID 126462062
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone (CID 26328496) is [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone is COc1cc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)cc(Cl)c1O.
What is the InChIKey of [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone?
The InChIKey is UIPGFDHUYANJBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-26-18-9-13(8-17(22)20(18)25)11-23-7-3-5-15(12-23)19(24)14-4-2-6-16(21)10-14/h2,4,6,8-10,15,25H,3,5,7,11-12H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone?
[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone has a molecular weight of 394.30 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 26328496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).