pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate

C19H20BrCl2FN2O3 — CID 141457251

IUPACpentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate
SMILESCCCCCOC(=O)Nc1ncc(Br)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H20BrCl2FN2O3/c1-3-4-5-8-27-19(26)25-18-15(9-12(20)10-24-18)28-11(2)16-13(21)6-7-14(23)17(16)22/h6-7,9-11H,3-5,8H2,1-2H3,(H,24,25,26)/t11-/m1/s1
InChIKeyWVNLALFXRKKLGF-LLVKDONJSA-N
MW494.19 g/mol
LogP7.17
Rot. Bonds8

About pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate

pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate (PubChem CID 141457251) has the molecular formula C19H20BrCl2FN2O3 and a molecular weight of 494.19 g/mol. Its IUPAC name is pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namepentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate
PubChem CID141457251
Molecular FormulaC19H20BrCl2FN2O3
Molecular Weight494.19 g/mol
Exact Mass492.00
IUPAC Namepentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate
SMILESCCCCCOC(=O)Nc1ncc(Br)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H20BrCl2FN2O3/c1-3-4-5-8-27-19(26)25-18-15(9-12(20)10-24-18)28-11(2)16-13(21)6-7-14(23)17(16)22/h6-7,9-11H,3-5,8H2,1-2H3,(H,24,25,26)/t11-/m1/s1
InChIKeyWVNLALFXRKKLGF-LLVKDONJSA-N
XLogP7.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.19
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate?
The IUPAC name of pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate (CID 141457251) is pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate.
What is the SMILES notation for pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate?
The canonical SMILES for pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate is CCCCCOC(=O)Nc1ncc(Br)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate?
The InChIKey is WVNLALFXRKKLGF-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20BrCl2FN2O3/c1-3-4-5-8-27-19(26)25-18-15(9-12(20)10-24-18)28-11(2)16-13(21)6-7-14(23)17(16)22/h6-7,9-11H,3-5,8H2,1-2H3,(H,24,25,26)/t11-/m1/s1.
What are the key properties of pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate?
pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate has a molecular weight of 494.19 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 141457251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).