(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one

C19H27Cl2N3O2 — CID 123786202

IUPAC(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C19H27Cl2N3O2/c1-13(10-14-11-16(20)18(25)17(21)12-14)19(26)24-8-6-23(7-9-24)15-2-4-22-5-3-15/h11-13,15,22,25H,2-10H2,1H3/t13-/m1/s1
InChIKeyYPJFGCMYCHDJCN-CYBMUJFWSA-N
MW400.35 g/mol
LogP2.77
Rot. Bonds4

About (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one

(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 123786202) has the molecular formula C19H27Cl2N3O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID123786202
Molecular FormulaC19H27Cl2N3O2
Molecular Weight400.35 g/mol
Exact Mass399.15
IUPAC Name(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C19H27Cl2N3O2/c1-13(10-14-11-16(20)18(25)17(21)12-14)19(26)24-8-6-23(7-9-24)15-2-4-22-5-3-15/h11-13,15,22,25H,2-10H2,1H3/t13-/m1/s1
InChIKeyYPJFGCMYCHDJCN-CYBMUJFWSA-N
XLogP2.77
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one (CID 123786202) is (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one is C[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCN(C2CCNCC2)CC1.
What is the InChIKey of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is YPJFGCMYCHDJCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27Cl2N3O2/c1-13(10-14-11-16(20)18(25)17(21)12-14)19(26)24-8-6-23(7-9-24)15-2-4-22-5-3-15/h11-13,15,22,25H,2-10H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one?
(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 400.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 123786202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).