[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone

C19H19Cl2NO3 — CID 110154817

IUPAC[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone
SMILESC[C@]1(O)CCN(C(=O)c2cccc(Cl)c2)C[C@@H]1Oc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO3/c1-19(24)9-10-22(18(23)13-3-2-4-15(21)11-13)12-17(19)25-16-7-5-14(20)6-8-16/h2-8,11,17,24H,9-10,12H2,1H3/t17-,19-/m0/s1
InChIKeyXTHDXRLKDMKFDH-HKUYNNGSSA-N
MW380.27 g/mol
LogP4.04
Rot. Bonds3

About [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone

[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 110154817) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone
PubChem CID110154817
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone
SMILESC[C@]1(O)CCN(C(=O)c2cccc(Cl)c2)C[C@@H]1Oc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO3/c1-19(24)9-10-22(18(23)13-3-2-4-15(21)11-13)12-17(19)25-16-7-5-14(20)6-8-16/h2-8,11,17,24H,9-10,12H2,1H3/t17-,19-/m0/s1
InChIKeyXTHDXRLKDMKFDH-HKUYNNGSSA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 110145856
(3-amino-4,4-dimethylpiperidin-1-yl)-(3-chlorophenyl)methanone
CID 115269961
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 110145957
[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 110158931
1-(3-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 114508192
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
(3-chlorophenyl)-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methanone
CID 111456862
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110159437
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-(4-chlorophenoxy)propanamide
CID 108553149

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone (CID 110154817) is [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone is C[C@]1(O)CCN(C(=O)c2cccc(Cl)c2)C[C@@H]1Oc1ccc(Cl)cc1.
What is the InChIKey of [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is XTHDXRLKDMKFDH-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-19(24)9-10-22(18(23)13-3-2-4-15(21)11-13)12-17(19)25-16-7-5-14(20)6-8-16/h2-8,11,17,24H,9-10,12H2,1H3/t17-,19-/m0/s1.
What are the key properties of [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone?
[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 380.27 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 110154817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).