[1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate

C19H21BrFN3O4 — CID 175487668

IUPAC[1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate
SMILESCOc1ccc(-c2cc(N3CCC(OC(N)=O)CC3)nc(Br)c2OC)cc1F
InChIInChI=1S/C19H21BrFN3O4/c1-26-15-4-3-11(9-14(15)21)13-10-16(23-18(20)17(13)27-2)24-7-5-12(6-8-24)28-19(22)25/h3-4,9-10,12H,5-8H2,1-2H3,(H2,22,25)
InChIKeyPSLBGYDZHPNXGM-UHFFFAOYSA-N
MW454.30 g/mol
LogP3.73
Rot. Bonds5

About [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate

[1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate (PubChem CID 175487668) has the molecular formula C19H21BrFN3O4 and a molecular weight of 454.30 g/mol. Its IUPAC name is [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate
PubChem CID175487668
Molecular FormulaC19H21BrFN3O4
Molecular Weight454.30 g/mol
Exact Mass453.07
IUPAC Name[1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate
SMILESCOc1ccc(-c2cc(N3CCC(OC(N)=O)CC3)nc(Br)c2OC)cc1F
InChIInChI=1S/C19H21BrFN3O4/c1-26-15-4-3-11(9-14(15)21)13-10-16(23-18(20)17(13)27-2)24-7-5-12(6-8-24)28-19(22)25/h3-4,9-10,12H,5-8H2,1-2H3,(H2,22,25)
InChIKeyPSLBGYDZHPNXGM-UHFFFAOYSA-N
XLogP3.73
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate
CID 175487723
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
(1-pyrimidin-4-ylpiperidin-4-yl) carbamate
CID 118050075
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 116858402
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)pyridine-4-carbonitrile
CID 171744070
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
CID 122621730
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
CID 168865945
[1-[6-chloro-4-cyano-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl] carbamate
CID 175516348
1-[2-(2-methoxyphenyl)quinolin-4-yl]piperidine-4-carboxamide
CID 10594748
[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid
CID 20569894
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426

Frequently Asked Questions

What is the IUPAC name of [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate (CID 175487668) is [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate is COc1ccc(-c2cc(N3CCC(OC(N)=O)CC3)nc(Br)c2OC)cc1F.
What is the InChIKey of [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate?
The InChIKey is PSLBGYDZHPNXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O4/c1-26-15-4-3-11(9-14(15)21)13-10-16(23-18(20)17(13)27-2)24-7-5-12(6-8-24)28-19(22)25/h3-4,9-10,12H,5-8H2,1-2H3,(H2,22,25).
What are the key properties of [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate?
[1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate has a molecular weight of 454.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175487668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).