2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide

C21H17F4N3O — CID 155452342

IUPAC2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
SMILESCc1cncc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2C)c1
InChIInChI=1S/C21H17F4N3O/c1-12-7-16(11-26-10-12)27-20(29)17-9-14(21(23,24)25)3-5-19(17)28-18-6-4-15(22)8-13(18)2/h3-11,28H,1-2H3,(H,27,29)
InChIKeyHRMIQKYUAXTMHO-UHFFFAOYSA-N
MW403.38 g/mol
LogP5.85
Rot. Bonds4

About 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide

2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide (PubChem CID 155452342) has the molecular formula C21H17F4N3O and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
PubChem CID155452342
Molecular FormulaC21H17F4N3O
Molecular Weight403.38 g/mol
Exact Mass403.13
IUPAC Name2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
SMILESCc1cncc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2C)c1
InChIInChI=1S/C21H17F4N3O/c1-12-7-16(11-26-10-12)27-20(29)17-9-14(21(23,24)25)3-5-19(17)28-18-6-4-15(22)8-13(18)2/h3-11,28H,1-2H3,(H,27,29)
InChIKeyHRMIQKYUAXTMHO-UHFFFAOYSA-N
XLogP5.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.38
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide (CID 155452342) is 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide is Cc1cncc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2C)c1.
What is the InChIKey of 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide?
The InChIKey is HRMIQKYUAXTMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O/c1-12-7-16(11-26-10-12)27-20(29)17-9-14(21(23,24)25)3-5-19(17)28-18-6-4-15(22)8-13(18)2/h3-11,28H,1-2H3,(H,27,29).
What are the key properties of 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide?
2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide has a molecular weight of 403.38 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155452342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).