(4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate

C19H18BrFN2O3 — CID 102563547

IUPAC(4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)C1CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C19H18BrFN2O3/c20-16-4-3-15(17(21)10-16)12-26-19(25)14-2-1-9-23(11-14)18(24)13-5-7-22-8-6-13/h3-8,10,14H,1-2,9,11-12H2
InChIKeyHUFRVXJXAICTOV-UHFFFAOYSA-N
MW421.27 g/mol
LogP3.58
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate

(4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate (PubChem CID 102563547) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate
PubChem CID102563547
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Name(4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)C1CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C19H18BrFN2O3/c20-16-4-3-15(17(21)10-16)12-26-19(25)14-2-1-9-23(11-14)18(24)13-5-7-22-8-6-13/h3-8,10,14H,1-2,9,11-12H2
InChIKeyHUFRVXJXAICTOV-UHFFFAOYSA-N
XLogP3.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46696084
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
(3-fluorophenyl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 40960869
(2-fluorophenyl)methyl 1-(cyclopropanecarbonyl)piperidine-3-carboxylate
CID 60612350
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
(5-phenyl-1,2-oxazol-3-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55459448
morpholin-4-yl-[(3S)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 31006642
N-methyl-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 110258723
3-(4-bromo-2-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
CID 51127731
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate (CID 102563547) is (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate is O=C(OCc1ccc(Br)cc1F)C1CCCN(C(=O)c2ccncc2)C1.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is HUFRVXJXAICTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c20-16-4-3-15(17(21)10-16)12-26-19(25)14-2-1-9-23(11-14)18(24)13-5-7-22-8-6-13/h3-8,10,14H,1-2,9,11-12H2.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
(4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 421.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 102563547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).