N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide

C20H22F4N2OS — CID 59865959

About N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 59865959) has the molecular formula C20H22F4N2OS and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide
• PubChem CID: 59865959
• Molecular Formula: C20H22F4N2OS
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.14
• IUPAC Name: N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide
• SMILES: Cc1c(C(C)(C)C)s/c(=N/C(=O)c2c(F)cccc2C(F)(F)F)n1CC1CC1
• InChI: InChI=1S/C20H22F4N2OS/c1-11-16(19(2,3)4)28-18(26(11)10-12-8-9-12)25-17(27)15-13(20(22,23)24)6-5-7-14(15)21/h5-7,12H,8-10H2,1-4H3/b25-18+
• InChIKey: FJUYXHKOGVZZNL-XIEYBQDHSA-N
• XLogP: 5.46
• TPSA: 34.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide (CID 59865959) is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide is Cc1c(C(C)(C)C)s/c(=N/C(=O)c2c(F)cccc2C(F)(F)F)n1CC1CC1.

What is the InChIKey of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide?

The InChIKey is FJUYXHKOGVZZNL-XIEYBQDHSA-N. The full InChI is InChI=1S/C20H22F4N2OS/c1-11-16(19(2,3)4)28-18(26(11)10-12-8-9-12)25-17(27)15-13(20(22,23)24)6-5-7-14(15)21/h5-7,12H,8-10H2,1-4H3/b25-18+.

What are the key properties of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide?

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 414.47 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 59865959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).