2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide

C22H12F8N2O3 — CID 134111155

IUPAC2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
SMILESCOc1cc(NC(=O)NC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H12F8N2O3/c1-35-13-8-9(6-7-11(13)10-4-2-3-5-12(10)22(28,29)30)31-21(34)32-20(33)14-15(23)17(25)19(27)18(26)16(14)24/h2-8H,1H3,(H2,31,32,33,34)
InChIKeyJLQMQJJGXZYBOC-UHFFFAOYSA-N
MW504.33 g/mol
LogP6.04
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide

2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide (PubChem CID 134111155) has the molecular formula C22H12F8N2O3 and a molecular weight of 504.33 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
PubChem CID134111155
Molecular FormulaC22H12F8N2O3
Molecular Weight504.33 g/mol
Exact Mass504.07
IUPAC Name2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
SMILESCOc1cc(NC(=O)NC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H12F8N2O3/c1-35-13-8-9(6-7-11(13)10-4-2-3-5-12(10)22(28,29)30)31-21(34)32-20(33)14-15(23)17(25)19(27)18(26)16(14)24/h2-8H,1H3,(H2,31,32,33,34)
InChIKeyJLQMQJJGXZYBOC-UHFFFAOYSA-N
XLogP6.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.33
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-N-[(3-methoxy-4-phenylphenyl)carbamoyl]benzamide
CID 134097670
N-[[4-(4-tert-butylphenyl)-3-methoxyphenyl]carbamoyl]-2,6-difluorobenzamide
CID 134087466
2,6-difluoro-N-[[3-methoxy-4-(4-methoxyphenyl)phenyl]carbamoyl]benzamide
CID 15452397
2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide
CID 134101620
2,6-difluoro-N-[[3-methoxy-4-[1,1,2,2-tetrafluoro-2-(2-methylphenyl)ethoxy]phenyl]carbamoyl]benzamide
CID 14100481
N-[[4-(3,4-dichlorophenyl)-3-methoxyphenyl]carbamoyl]-2,6-difluorobenzamide
CID 134117338
2,4-difluoro-N-[(3-methoxy-4-phenylphenyl)carbamoyl]benzamide
CID 134104722
3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid
CID 169162715
2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
2,6-difluoro-N-[[3-methoxy-4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethoxy]phenyl]carbamoyl]benzamide
CID 14100483
2,2,2-trifluoro-N-[3-methoxy-4-(trifluoromethyl)phenyl]acetamide
CID 131964350
4-(tert-butylsulfamoyl)-3-methoxy-N-[3-[3-(2-methoxyethylamino)propyl]-4-[2-(trifluoromethyl)phenyl]phenyl]benzamide
CID 162560486

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide (CID 134111155) is 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide is COc1cc(NC(=O)NC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide?
The InChIKey is JLQMQJJGXZYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F8N2O3/c1-35-13-8-9(6-7-11(13)10-4-2-3-5-12(10)22(28,29)30)31-21(34)32-20(33)14-15(23)17(25)19(27)18(26)16(14)24/h2-8H,1H3,(H2,31,32,33,34).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide?
2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide has a molecular weight of 504.33 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 134111155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).