N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide

C21H15ClF6N2O3 — CID 170445135

About N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide

N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 170445135) has the molecular formula C21H15ClF6N2O3 and a molecular weight of 492.80 g/mol. Its IUPAC name is N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide
• PubChem CID: 170445135
• Molecular Formula: C21H15ClF6N2O3
• Molecular Weight: 492.80 g/mol
• Exact Mass: 492.07
• IUPAC Name: N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide
• SMILES: O=C(NC1=C(Cl)CCC=C1F)c1cc(F)c(-c2ccc(F)c(CO)n2)cc1OCC(F)(F)F
• InChI: InChI=1S/C21H15ClF6N2O3/c22-12-2-1-3-14(24)19(12)30-20(32)11-6-15(25)10(7-18(11)33-9-21(26,27)28)16-5-4-13(23)17(8-31)29-16/h3-7,31H,1-2,8-9H2,(H,30,32)
• InChIKey: NQDFJLMLOXTMBF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.80
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide?

The IUPAC name of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide (CID 170445135) is N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide.

What is the SMILES notation for N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide?

The canonical SMILES for N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide is O=C(NC1=C(Cl)CCC=C1F)c1cc(F)c(-c2ccc(F)c(CO)n2)cc1OCC(F)(F)F.

What is the InChIKey of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide?

The InChIKey is NQDFJLMLOXTMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF6N2O3/c22-12-2-1-3-14(24)19(12)30-20(32)11-6-15(25)10(7-18(11)33-9-21(26,27)28)16-5-4-13(23)17(8-31)29-16/h3-7,31H,1-2,8-9H2,(H,30,32).

What are the key properties of N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide?

N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 492.80 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 170445135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).