1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate

C24H28Cl2FNO3 — CID 144850460

IUPAC1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OC)cc1F.Clc1cc(Cl)cc(CN2CCCCC2)c1
InChIInChI=1S/C12H15Cl2N.C12H13FO3/c13-11-6-10(7-12(14)8-11)9-15-4-2-1-3-5-15;1-15-11-6-10(13)9(12(14)16-2)5-8(11)7-3-4-7/h6-8H,1-5,9H2;5-7H,3-4H2,1-2H3
InChIKeyZLNXMEUEQWSBRD-UHFFFAOYSA-N
MW468.40 g/mol
LogP6.48
Rot. Bonds5

About 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate

1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate (PubChem CID 144850460) has the molecular formula C24H28Cl2FNO3 and a molecular weight of 468.40 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
PubChem CID144850460
Molecular FormulaC24H28Cl2FNO3
Molecular Weight468.40 g/mol
Exact Mass467.14
IUPAC Name1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OC)cc1F.Clc1cc(Cl)cc(CN2CCCCC2)c1
InChIInChI=1S/C12H15Cl2N.C12H13FO3/c13-11-6-10(7-12(14)8-11)9-15-4-2-1-3-5-15;1-15-11-6-10(13)9(12(14)16-2)5-8(11)7-3-4-7/h6-8H,1-5,9H2;5-7H,3-4H2,1-2H3
InChIKeyZLNXMEUEQWSBRD-UHFFFAOYSA-N
XLogP6.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850808
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699583
5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzamide
CID 144850725
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144850860
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 122700116
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate (CID 144850460) is 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate is COC(=O)c1cc(C2CC2)c(OC)cc1F.Clc1cc(Cl)cc(CN2CCCCC2)c1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
The InChIKey is ZLNXMEUEQWSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N.C12H13FO3/c13-11-6-10(7-12(14)8-11)9-15-4-2-1-3-5-15;1-15-11-6-10(13)9(12(14)16-2)5-8(11)7-3-4-7/h6-8H,1-5,9H2;5-7H,3-4H2,1-2H3.
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate has a molecular weight of 468.40 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 144850460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).