methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate

C20H21BrClN3O4 — CID 164564588

IUPACmethyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(Cl)cc3)ncc2Br)CC1
InChIInChI=1S/C20H21BrClN3O4/c1-28-20(27)25-8-6-15(7-9-25)29-18-10-17(23-12-16(18)21)19(26)24-11-13-2-4-14(22)5-3-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,24,26)
InChIKeyOHEZOXGQPZVOMP-UHFFFAOYSA-N
MW482.76 g/mol
LogP4.04
Rot. Bonds5

About methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate

methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 164564588) has the molecular formula C20H21BrClN3O4 and a molecular weight of 482.76 g/mol. Its IUPAC name is methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID164564588
Molecular FormulaC20H21BrClN3O4
Molecular Weight482.76 g/mol
Exact Mass481.04
IUPAC Namemethyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(Cl)cc3)ncc2Br)CC1
InChIInChI=1S/C20H21BrClN3O4/c1-28-20(27)25-8-6-15(7-9-25)29-18-10-17(23-12-16(18)21)19(26)24-11-13-2-4-14(22)5-3-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,24,26)
InChIKeyOHEZOXGQPZVOMP-UHFFFAOYSA-N
XLogP4.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-acetylpiperidin-4-yl)oxy-N-[(4-chlorophenyl)methyl]-5-(1,2-thiazol-3-yl)pyridine-2-carboxamide
CID 167154116
4-[[(8S,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl]oxy]-5-bromo-N-[(4-chlorophenyl)methyl]pyridine-2-carboxamide
CID 170938861
4-(1-acetylpiperidin-4-yl)oxy-5-[1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]-N-[(4-chlorophenyl)methyl]pyridine-2-carboxamide
CID 174020365
methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate
CID 167121848
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-ethynylpyridine-2-carboxamide
CID 170938985
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]pyridine-2-carboxamide
CID 170939012
4-[[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 170938834
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 170938966
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
CID 170938810
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(2-methyl-1,3-thiazol-5-yl)pyridine-2-carboxamide
CID 170938938
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 170939032

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 164564588) is methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate is COC(=O)N1CCC(Oc2cc(C(=O)NCc3ccc(Cl)cc3)ncc2Br)CC1.
What is the InChIKey of methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is OHEZOXGQPZVOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O4/c1-28-20(27)25-8-6-15(7-9-25)29-18-10-17(23-12-16(18)21)19(26)24-11-13-2-4-14(22)5-3-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate?
methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 482.76 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 164564588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).