4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

C26H17F8N3O2 — CID 59226950

IUPAC4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C#N)c(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C26H17F8N3O2/c1-13-9-17(24(28,25(29,30)31)26(32,33)34)10-14(2)21(13)37-22(38)15-7-8-16(12-35)20(11-15)36-23(39)18-5-3-4-6-19(18)27/h3-11H,1-2H3,(H,36,39)(H,37,38)
InChIKeyIOYJFLGMHANRCG-UHFFFAOYSA-N
MW555.43 g/mol
LogP7.11
Rot. Bonds5

About 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (PubChem CID 59226950) has the molecular formula C26H17F8N3O2 and a molecular weight of 555.43 g/mol. Its IUPAC name is 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

Molecular Properties

Compound Name4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
PubChem CID59226950
Molecular FormulaC26H17F8N3O2
Molecular Weight555.43 g/mol
Exact Mass555.12
IUPAC Name4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C#N)c(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C26H17F8N3O2/c1-13-9-17(24(28,25(29,30)31)26(32,33)34)10-14(2)21(13)37-22(38)15-7-8-16(12-35)20(11-15)36-23(39)18-5-3-4-6-19(18)27/h3-11H,1-2H3,(H,36,39)(H,37,38)
InChIKeyIOYJFLGMHANRCG-UHFFFAOYSA-N
XLogP7.11
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The IUPAC name of 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (CID 59226950) is 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.
What is the SMILES notation for 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The canonical SMILES for 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C#N)c(NC(=O)c2ccccc2F)c1.
What is the InChIKey of 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The InChIKey is IOYJFLGMHANRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F8N3O2/c1-13-9-17(24(28,25(29,30)31)26(32,33)34)10-14(2)21(13)37-22(38)15-7-8-16(12-35)20(11-15)36-23(39)18-5-3-4-6-19(18)27/h3-11H,1-2H3,(H,36,39)(H,37,38).
What are the key properties of 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide has a molecular weight of 555.43 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is sourced from PubChem (CID 59226950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).