methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate

C20H19Cl2F2NO3 — CID 118353519

IUPACmethyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
SMILESCOC(=O)c1cc(Cl)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C20H19Cl2F2NO3/c1-27-20(26)15-8-17(22)19(9-18(15)24)28-14-3-2-6-25(11-14)10-12-4-5-13(23)7-16(12)21/h4-5,7-9,14H,2-3,6,10-11H2,1H3/t14-/m1/s1
InChIKeyJDWIIFGYNVQKDT-CQSZACIVSA-N
MW430.28 g/mol
LogP5.10
Rot. Bonds5

About methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate

methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate (PubChem CID 118353519) has the molecular formula C20H19Cl2F2NO3 and a molecular weight of 430.28 g/mol. Its IUPAC name is methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
PubChem CID118353519
Molecular FormulaC20H19Cl2F2NO3
Molecular Weight430.28 g/mol
Exact Mass429.07
IUPAC Namemethyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
SMILESCOC(=O)c1cc(Cl)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C20H19Cl2F2NO3/c1-27-20(26)15-8-17(22)19(9-18(15)24)28-14-3-2-6-25(11-14)10-12-4-5-13(23)7-16(12)21/h4-5,7-9,14H,2-3,6,10-11H2,1H3/t14-/m1/s1
InChIKeyJDWIIFGYNVQKDT-CQSZACIVSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate with MolForge

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850808
1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 118644916
N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592371

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate?
The IUPAC name of methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate (CID 118353519) is methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate.
What is the SMILES notation for methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate?
The canonical SMILES for methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate is COC(=O)c1cc(Cl)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate?
The InChIKey is JDWIIFGYNVQKDT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19Cl2F2NO3/c1-27-20(26)15-8-17(22)19(9-18(15)24)28-14-3-2-6-25(11-14)10-12-4-5-13(23)7-16(12)21/h4-5,7-9,14H,2-3,6,10-11H2,1H3/t14-/m1/s1.
What are the key properties of methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate?
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate has a molecular weight of 430.28 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate is sourced from PubChem (CID 118353519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).