2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C24H22F3N5O2S — CID 58278970

About 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 58278970) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 58278970
• Molecular Formula: C24H22F3N5O2S
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3nc4c(C(=O)Nc5nccs5)cccc4[nH]3)c2)C[C@H](C)O1
• InChI: InChI=1S/C24H22F3N5O2S/c1-13-11-32(12-14(2)34-13)15-6-7-18(24(25,26)27)17(10-15)21-29-19-5-3-4-16(20(19)30-21)22(33)31-23-28-8-9-35-23/h3-10,13-14H,11-12H2,1-2H3,(H,29,30)(H,28,31,33)/t13-,14+
• InChIKey: PYNPNDWVVUPCCI-OKILXGFUSA-N
• XLogP: 5.57
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 58278970) is 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3nc4c(C(=O)Nc5nccs5)cccc4[nH]3)c2)C[C@H](C)O1.

What is the InChIKey of 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The InChIKey is PYNPNDWVVUPCCI-OKILXGFUSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-13-11-32(12-14(2)34-13)15-6-7-18(24(25,26)27)17(10-15)21-29-19-5-3-4-16(20(19)30-21)22(33)31-23-28-8-9-35-23/h3-10,13-14H,11-12H2,1-2H3,(H,29,30)(H,28,31,33)/t13-,14+.

What are the key properties of 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58278970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).