1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate

C24H28ClF2NO3 — CID 144850808

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OC)cc1F.Fc1ccc(CN2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClFN.C12H13FO3/c13-12-8-11(14)5-4-10(12)9-15-6-2-1-3-7-15;1-15-11-6-10(13)9(12(14)16-2)5-8(11)7-3-4-7/h4-5,8H,1-3,6-7,9H2;5-7H,3-4H2,1-2H3
InChIKeyUKKFWELRKYRMJK-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.96
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate

1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate (PubChem CID 144850808) has the molecular formula C24H28ClF2NO3 and a molecular weight of 451.94 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
PubChem CID144850808
Molecular FormulaC24H28ClF2NO3
Molecular Weight451.94 g/mol
Exact Mass451.17
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OC)cc1F.Fc1ccc(CN2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClFN.C12H13FO3/c13-12-8-11(14)5-4-10(12)9-15-6-2-1-3-7-15;1-15-11-6-10(13)9(12(14)16-2)5-8(11)7-3-4-7/h4-5,8H,1-3,6-7,9H2;5-7H,3-4H2,1-2H3
InChIKeyUKKFWELRKYRMJK-UHFFFAOYSA-N
XLogP5.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate (CID 144850808) is 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate is COC(=O)c1cc(C2CC2)c(OC)cc1F.Fc1ccc(CN2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
The InChIKey is UKKFWELRKYRMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN.C12H13FO3/c13-12-8-11(14)5-4-10(12)9-15-6-2-1-3-7-15;1-15-11-6-10(13)9(12(14)16-2)5-8(11)7-3-4-7/h4-5,8H,1-3,6-7,9H2;5-7H,3-4H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate?
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate has a molecular weight of 451.94 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 144850808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).