N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H24F3N7O2S — CID 162553287

About N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 162553287) has the molecular formula C28H24F3N7O2S and a molecular weight of 579.61 g/mol. Its IUPAC name is N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 162553287
• Molecular Formula: C28H24F3N7O2S
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(C1=CC=CCC1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5cc(C(F)(F)F)ncn5)CC4)n3)[nH]c2c1
• InChI: InChI=1S/C28H24F3N7O2S/c29-28(30,31)22-13-23(33-15-32-22)38-10-8-17(9-11-38)26-34-21(14-41-26)25(40)37-27-35-19-7-6-18(12-20(19)36-27)24(39)16-4-2-1-3-5-16/h1-2,4,6-7,12-15,17H,3,5,8-11H2,(H2,35,36,37,40)
• InChIKey: IDIRVGZPIVHZHF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 162553287) is N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(C1=CC=CCC1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5cc(C(F)(F)F)ncn5)CC4)n3)[nH]c2c1.

What is the InChIKey of N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is IDIRVGZPIVHZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2S/c29-28(30,31)22-13-23(33-15-32-22)38-10-8-17(9-11-38)26-34-21(14-41-26)25(40)37-27-35-19-7-6-18(12-20(19)36-27)24(39)16-4-2-1-3-5-16/h1-2,4,6-7,12-15,17H,3,5,8-11H2,(H2,35,36,37,40).

What are the key properties of N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(cyclohexa-1,3-diene-1-carbonyl)-1H-benzimidazol-2-yl]-2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162553287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).