N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C22H20F3N5O6 — CID 155083566

About N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083566) has the molecular formula C22H20F3N5O6 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 155083566
• Molecular Formula: C22H20F3N5O6
• Molecular Weight: 507.43 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: O=C(NCCO)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1
• InChI: InChI=1S/C22H20F3N5O6/c23-22(24,25)36-13-2-3-14-17(8-13)35-20(28-14)29-19-27-15-7-12(18(32)26-5-6-31)1-4-16(15)30(19)9-21(33)10-34-11-21/h1-4,7-8,31,33H,5-6,9-11H2,(H,26,32)(H,27,28,29)
• InChIKey: WUUCDAOBXHUSDH-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 143.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083566) is N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is O=C(NCCO)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1.

What is the InChIKey of N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is WUUCDAOBXHUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O6/c23-22(24,25)36-13-2-3-14-17(8-13)35-20(28-14)29-19-27-15-7-12(18(32)26-5-6-31)1-4-16(15)30(19)9-21(33)10-34-11-21/h1-4,7-8,31,33H,5-6,9-11H2,(H,26,32)(H,27,28,29).

What are the key properties of N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-1-[(3-hydroxyoxetan-3-yl)methyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).