3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide

C21H12Cl2F5N3O3 — CID 156722580

IUPAC3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1nc(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)ccc1Cl
InChIInChI=1S/C21H12Cl2F5N3O3/c22-11-2-1-3-13(24)17(11)31-20(33)10-6-14(25)9(7-16(10)34-8-21(26,27)28)15-5-4-12(23)18(30-15)19(29)32/h1-7H,8H2,(H2,29,32)(H,31,33)
InChIKeyZCTWJIJYYQPSHA-UHFFFAOYSA-N
MW520.24 g/mol
LogP5.63
Rot. Bonds6

About 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide

3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide (PubChem CID 156722580) has the molecular formula C21H12Cl2F5N3O3 and a molecular weight of 520.24 g/mol. Its IUPAC name is 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide
PubChem CID156722580
Molecular FormulaC21H12Cl2F5N3O3
Molecular Weight520.24 g/mol
Exact Mass519.02
IUPAC Name3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1nc(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)ccc1Cl
InChIInChI=1S/C21H12Cl2F5N3O3/c22-11-2-1-3-13(24)17(11)31-20(33)10-6-14(25)9(7-16(10)34-8-21(26,27)28)15-5-4-12(23)18(30-15)19(29)32/h1-7H,8H2,(H2,29,32)(H,31,33)
InChIKeyZCTWJIJYYQPSHA-UHFFFAOYSA-N
XLogP5.63
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.24
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2,6-dichlorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470036
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470393
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470196
N-(2-chloro-6-fluorophenyl)-4-[1-cyclopropyl-2-(hydroxymethyl)imidazol-4-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 171574221
ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate
CID 175287992
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
4-(4-amino-5-methyl-2-pyridinyl)-N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 156722381
5-chloro-N-(2,6-difluorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55752771
N-(2,6-difluorophenyl)-4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470197
1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 142335828
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134473932
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide (CID 156722580) is 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide is NC(=O)c1nc(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)ccc1Cl.
What is the InChIKey of 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is ZCTWJIJYYQPSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F5N3O3/c22-11-2-1-3-13(24)17(11)31-20(33)10-6-14(25)9(7-16(10)34-8-21(26,27)28)15-5-4-12(23)18(30-15)19(29)32/h1-7H,8H2,(H2,29,32)(H,31,33).
What are the key properties of 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide?
3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 520.24 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 156722580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).