(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol

C25H27Cl2N3O3 — CID 69498019

IUPAC(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCc1noc(C=Cc2ccccc2OC[C@@H](O)CN2CCC(c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C25H27Cl2N3O3/c1-17-28-25(33-29-17)9-7-19-4-2-3-5-24(19)32-16-21(31)15-30-12-10-18(11-13-30)20-6-8-22(26)23(27)14-20/h2-9,14,18,21,31H,10-13,15-16H2,1H3/t21-/m0/s1
InChIKeyILKYZSIFQZRZDC-NRFANRHFSA-N
MW488.42 g/mol
LogP5.47
Rot. Bonds8

About (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol

(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 69498019) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID69498019
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCc1noc(C=Cc2ccccc2OC[C@@H](O)CN2CCC(c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C25H27Cl2N3O3/c1-17-28-25(33-29-17)9-7-19-4-2-3-5-24(19)32-16-21(31)15-30-12-10-18(11-13-30)20-6-8-22(26)23(27)14-20/h2-9,14,18,21,31H,10-13,15-16H2,1H3/t21-/m0/s1
InChIKeyILKYZSIFQZRZDC-NRFANRHFSA-N
XLogP5.47
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol
CID 135600684
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
1-[4-[(4-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
CID 70281268
(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one
CID 58825293
5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
CID 3448170
(5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one
CID 22729085
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
CID 18446034
3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825543

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol (CID 69498019) is (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol is Cc1noc(C=Cc2ccccc2OC[C@@H](O)CN2CCC(c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is ILKYZSIFQZRZDC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-17-28-25(33-29-17)9-7-19-4-2-3-5-24(19)32-16-21(31)15-30-12-10-18(11-13-30)20-6-8-22(26)23(27)14-20/h2-9,14,18,21,31H,10-13,15-16H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol?
(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 488.42 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 69498019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).