methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate

C18H20Cl2N4O4 — CID 166328950

IUPACmethyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CC2CCCCN2C(=O)c2cc(Cl)c(O)c(Cl)c2)nn1
InChIInChI=1S/C18H20Cl2N4O4/c1-28-16(25)10-23-9-12(21-22-23)8-13-4-2-3-5-24(13)18(27)11-6-14(19)17(26)15(20)7-11/h6-7,9,13,26H,2-5,8,10H2,1H3
InChIKeyQJDRFHQOGJFXMR-UHFFFAOYSA-N
MW427.29 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate

methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate (PubChem CID 166328950) has the molecular formula C18H20Cl2N4O4 and a molecular weight of 427.29 g/mol. Its IUPAC name is methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate
PubChem CID166328950
Molecular FormulaC18H20Cl2N4O4
Molecular Weight427.29 g/mol
Exact Mass426.09
IUPAC Namemethyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CC2CCCCN2C(=O)c2cc(Cl)c(O)c(Cl)c2)nn1
InChIInChI=1S/C18H20Cl2N4O4/c1-28-16(25)10-23-9-12(21-22-23)8-13-4-2-3-5-24(13)18(27)11-6-14(19)17(26)15(20)7-11/h6-7,9,13,26H,2-5,8,10H2,1H3
InChIKeyQJDRFHQOGJFXMR-UHFFFAOYSA-N
XLogP2.70
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate with MolForge

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Related Compounds

Methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 166328949
{3-[1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]-1H-pyrazol-1-yl}acetic acid
CID 119071896
2-[4-[[(3-Chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457487
2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448458
2-[3-[(3S)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448459
3-chloro-4-hydroxy-N-[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]benzamide
CID 136529096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate (CID 166328950) is methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CC2CCCCN2C(=O)c2cc(Cl)c(O)c(Cl)c2)nn1.
What is the InChIKey of methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate?
The InChIKey is QJDRFHQOGJFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4/c1-28-16(25)10-23-9-12(21-22-23)8-13-4-2-3-5-24(13)18(27)11-6-14(19)17(26)15(20)7-11/h6-7,9,13,26H,2-5,8,10H2,1H3.
What are the key properties of methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate has a molecular weight of 427.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 166328950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).