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

C20H21Cl2F3N4O6 — CID 166328949

IUPACmethyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cn1cc(CC2CCCCN2C(=O)c2cc(Cl)c(O)c(Cl)c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20Cl2N4O4.C2HF3O2/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;3-2(4,5)1(6)7/h6-7,9,13,26H,2-5,8,10H2,1H3;(H,6,7)
InChIKeyQLFKGVIFUVUYME-UHFFFAOYSA-N
MW541.31 g/mol
LogP3.33
Rot. Bonds5

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

methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 166328949) has the molecular formula C20H21Cl2F3N4O6 and a molecular weight of 541.31 g/mol. Its IUPAC name is methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID166328949
Molecular FormulaC20H21Cl2F3N4O6
Molecular Weight541.31 g/mol
Exact Mass540.08
IUPAC Namemethyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cn1cc(CC2CCCCN2C(=O)c2cc(Cl)c(O)c(Cl)c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20Cl2N4O4.C2HF3O2/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;3-2(4,5)1(6)7/h6-7,9,13,26H,2-5,8,10H2,1H3;(H,6,7)
InChIKeyQLFKGVIFUVUYME-UHFFFAOYSA-N
XLogP3.33
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

{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
Methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate
CID 166328950

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;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 166328949) is methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid is COC(=O)Cn1cc(CC2CCCCN2C(=O)c2cc(Cl)c(O)c(Cl)c2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is QLFKGVIFUVUYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4.C2HF3O2/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;3-2(4,5)1(6)7/h6-7,9,13,26H,2-5,8,10H2,1H3;(H,6,7).
What are the key properties of methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 541.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166328949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).