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

C22H24ClF2NO3 — CID 145194200

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid
SMILESFc1ccc(CN2CCCCC2)c(Cl)c1.O=C(O)c1cc(C2CC2)c(O)cc1F
InChIInChI=1S/C12H15ClFN.C10H9FO3/c13-12-8-11(14)5-4-10(12)9-15-6-2-1-3-7-15;11-8-4-9(12)6(5-1-2-5)3-7(8)10(13)14/h4-5,8H,1-3,6-7,9H2;3-5,12H,1-2H2,(H,13,14)
InChIKeyOHTHRKWYMNEPDT-UHFFFAOYSA-N
MW423.89 g/mol
LogP5.57
Rot. Bonds4

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

1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid (PubChem CID 145194200) has the molecular formula C22H24ClF2NO3 and a molecular weight of 423.89 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid
PubChem CID145194200
Molecular FormulaC22H24ClF2NO3
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid
SMILESFc1ccc(CN2CCCCC2)c(Cl)c1.O=C(O)c1cc(C2CC2)c(O)cc1F
InChIInChI=1S/C12H15ClFN.C10H9FO3/c13-12-8-11(14)5-4-10(12)9-15-6-2-1-3-7-15;11-8-4-9(12)6(5-1-2-5)3-7(8)10(13)14/h4-5,8H,1-3,6-7,9H2;3-5,12H,1-2H2,(H,13,14)
InChIKeyOHTHRKWYMNEPDT-UHFFFAOYSA-N
XLogP5.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.89
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850808
4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride
CID 118111239
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 118353519
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344
5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
N-(2-aminoethyl)-1-[(2-chloro-4-fluorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916869
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid (CID 145194200) is 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid is Fc1ccc(CN2CCCCC2)c(Cl)c1.O=C(O)c1cc(C2CC2)c(O)cc1F.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid?
The InChIKey is OHTHRKWYMNEPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN.C10H9FO3/c13-12-8-11(14)5-4-10(12)9-15-6-2-1-3-7-15;11-8-4-9(12)6(5-1-2-5)3-7(8)10(13)14/h4-5,8H,1-3,6-7,9H2;3-5,12H,1-2H2,(H,13,14).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid?
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid has a molecular weight of 423.89 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 145194200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).