[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate

C21H28Cl2N2O4 — CID 143112318

IUPAC[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCC(C2CCNCC2)CC1
InChIInChI=1S/C21H28Cl2N2O4/c1-13(26)29-19(12-14-10-17(22)20(27)18(23)11-14)21(28)25-8-4-16(5-9-25)15-2-6-24-7-3-15/h10-11,15-16,19,24,27H,2-9,12H2,1H3/t19-/m1/s1
InChIKeyPPESBJYBYSWOSO-LJQANCHMSA-N
MW443.37 g/mol
LogP3.41
Rot. Bonds5

About [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate

[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate (PubChem CID 143112318) has the molecular formula C21H28Cl2N2O4 and a molecular weight of 443.37 g/mol. Its IUPAC name is [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate
PubChem CID143112318
Molecular FormulaC21H28Cl2N2O4
Molecular Weight443.37 g/mol
Exact Mass442.14
IUPAC Name[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCC(C2CCNCC2)CC1
InChIInChI=1S/C21H28Cl2N2O4/c1-13(26)29-19(12-14-10-17(22)20(27)18(23)11-14)21(28)25-8-4-16(5-9-25)15-2-6-24-7-3-15/h10-11,15-16,19,24,27H,2-9,12H2,1H3/t19-/m1/s1
InChIKeyPPESBJYBYSWOSO-LJQANCHMSA-N
XLogP3.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814530
(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one
CID 123786202
[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen
CID 158739960
[3-(3,5-dichloro-4-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302280
[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate
CID 87347245
(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
CID 142781479
[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11858409
(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
CID 123472144
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258396
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11600015
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814490

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate?
The IUPAC name of [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate (CID 143112318) is [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate?
The canonical SMILES for [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate is CC(=O)O[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCC(C2CCNCC2)CC1.
What is the InChIKey of [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate?
The InChIKey is PPESBJYBYSWOSO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4/c1-13(26)29-19(12-14-10-17(22)20(27)18(23)11-14)21(28)25-8-4-16(5-9-25)15-2-6-24-7-3-15/h10-11,15-16,19,24,27H,2-9,12H2,1H3/t19-/m1/s1.
What are the key properties of [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate?
[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate has a molecular weight of 443.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 143112318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).