[4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate

C16H8Cl2F4N2O5 — CID 121375161

IUPAC[4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCC(=O)Nc1cc(-c2ccc(Cl)c(C(=O)C(F)(F)F)c2F)nc(OC(=O)O)c1Cl
InChIInChI=1S/C16H8Cl2F4N2O5/c1-5(25)23-9-4-8(24-14(11(9)18)29-15(27)28)6-2-3-7(17)10(12(6)19)13(26)16(20,21)22/h2-4H,1H3,(H,27,28)(H,23,24,25)
InChIKeyYNSOAPWTHQSWNH-UHFFFAOYSA-N
MW455.15 g/mol
LogP4.95
Rot. Bonds4

About [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate

[4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 121375161) has the molecular formula C16H8Cl2F4N2O5 and a molecular weight of 455.15 g/mol. Its IUPAC name is [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID121375161
Molecular FormulaC16H8Cl2F4N2O5
Molecular Weight455.15 g/mol
Exact Mass453.97
IUPAC Name[4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCC(=O)Nc1cc(-c2ccc(Cl)c(C(=O)C(F)(F)F)c2F)nc(OC(=O)O)c1Cl
InChIInChI=1S/C16H8Cl2F4N2O5/c1-5(25)23-9-4-8(24-14(11(9)18)29-15(27)28)6-2-3-7(17)10(12(6)19)13(26)16(20,21)22/h2-4H,1H3,(H,27,28)(H,23,24,25)
InChIKeyYNSOAPWTHQSWNH-UHFFFAOYSA-N
XLogP4.95
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.15
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate with MolForge

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Related Compounds

[4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(methoxymethoxy)phenyl]-2-pyridinyl] hydrogen carbonate
CID 121375195
[4-acetamido-3-chloro-6-(2,4-difluoro-3-methoxyphenyl)-2-pyridinyl] methyl carbonate
CID 67419635
6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid
CID 90416355
[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
CID 67419415
[4-acetamido-3-chloro-6-(2-chloro-4,6-difluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
CID 121375150
methyl 4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylate
CID 142760620
4-acetamido-3-chloro-6-(2,4-difluoro-3-methylphenyl)pyridine-2-carboxylic acid
CID 141178493
4-acetamido-3-chloro-6-(2,3-difluoro-4-trimethylsilylphenyl)pyridine-2-carboxylic acid
CID 141417503
[4-acetamido-3-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)-2-pyridinyl] methyl carbonate
CID 67418556
methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate
CID 90415466
4-acetamido-3-chloro-6-[2,4-dichloro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylic acid
CID 68810468
methyl 4-acetamido-3-chloro-6-[2,4-dichloro-3-(difluoromethyl)phenyl]pyridine-2-carboxylate
CID 68599187

Frequently Asked Questions

What is the IUPAC name of [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate (CID 121375161) is [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate is CC(=O)Nc1cc(-c2ccc(Cl)c(C(=O)C(F)(F)F)c2F)nc(OC(=O)O)c1Cl.
What is the InChIKey of [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is YNSOAPWTHQSWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F4N2O5/c1-5(25)23-9-4-8(24-14(11(9)18)29-15(27)28)6-2-3-7(17)10(12(6)19)13(26)16(20,21)22/h2-4H,1H3,(H,27,28)(H,23,24,25).
What are the key properties of [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate?
[4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 455.15 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 121375161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).