N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide

C23H15F5N2O2 — CID 169097107

IUPACN-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2c(Oc3ccc(F)cc3C)ccc(C(F)(F)F)c2F)cc1C#N
InChIInChI=1S/C23H15F5N2O2/c1-12-3-5-16(10-14(12)11-29)30-22(31)20-19(8-6-17(21(20)25)23(26,27)28)32-18-7-4-15(24)9-13(18)2/h3-10H,1-2H3,(H,30,31)
InChIKeyXBXHVXPXDNNXPL-UHFFFAOYSA-N
MW446.38 g/mol
LogP6.52
Rot. Bonds4

About N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide

N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide (PubChem CID 169097107) has the molecular formula C23H15F5N2O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide
PubChem CID169097107
Molecular FormulaC23H15F5N2O2
Molecular Weight446.38 g/mol
Exact Mass446.11
IUPAC NameN-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2c(Oc3ccc(F)cc3C)ccc(C(F)(F)F)c2F)cc1C#N
InChIInChI=1S/C23H15F5N2O2/c1-12-3-5-16(10-14(12)11-29)30-22(31)20-19(8-6-17(21(20)25)23(26,27)28)32-18-7-4-15(24)9-13(18)2/h3-10H,1-2H3,(H,30,31)
InChIKeyXBXHVXPXDNNXPL-UHFFFAOYSA-N
XLogP6.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-3-cyanophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide
CID 169097081
6-[2,4-bis(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 169097070
6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 169097122
4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide
CID 169097118
3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320450
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
N-(3-cyano-4-fluorophenyl)-4-fluoro-2-methylbenzamide
CID 115745574
2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzonitrile
CID 163361366
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
4-[[2-fluoro-6-(4-fluorophenoxy)-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 137410935
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-hydroxybenzamide
CID 162535336

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide (CID 169097107) is N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2c(Oc3ccc(F)cc3C)ccc(C(F)(F)F)c2F)cc1C#N.
What is the InChIKey of N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide?
The InChIKey is XBXHVXPXDNNXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O2/c1-12-3-5-16(10-14(12)11-29)30-22(31)20-19(8-6-17(21(20)25)23(26,27)28)32-18-7-4-15(24)9-13(18)2/h3-10H,1-2H3,(H,30,31).
What are the key properties of N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide?
N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide has a molecular weight of 446.38 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 169097107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).