3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)

C86H81F11N18O13S2 — CID 159571004

About 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) (PubChem CID 159571004) has the molecular formula C86H81F11N18O13S2 and a molecular weight of 1847.82 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide).

Molecular Properties

• Compound Name: 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)
• PubChem CID: 159571004
• Molecular Formula: C86H81F11N18O13S2
• Molecular Weight: 1847.82 g/mol
• Exact Mass: 1846.55
• IUPAC Name: 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)
• SMILES: O=C(Nc1nc2cc(N3CCCCS3(=O)=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCSCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.O=C(Nc1nc2cc(N3N=CCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3N=CCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H23F3N4O4S.C22H22F2N4O3S.2C21H18F3N5O3/c23-22(24,25)16-6-3-5-15(13-16)20(31)27-21-26-18-14-17(29-10-1-2-12-34(29,32)33)7-8-19(18)28(21)9-4-11-30;23-20(24)14-3-1-4-15(11-14)21(31)26-22-25-17-12-16(27-8-10-32-13-19(27)30)5-6-18(17)28(22)7-2-9-29;2*22-21(23,24)14-4-1-3-13(11-14)19(32)27-20-26-16-12-15(29-18(31)7-8-25-29)5-6-17(16)28(20)9-2-10-30/h3,5-8,13-14,30H,1-2,4,9-12H2,(H,26,27,31);1,3-6,11-12,20,29H,2,7-10,13H2,(H,25,26,31);2*1,3-6,8,11-12,30H,2,7,9-10H2,(H,26,27,32)
• InChIKey: MHUVVTRWQOVATE-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 391.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.82
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

The IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) (CID 159571004) is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide).

What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) is O=C(Nc1nc2cc(N3CCCCS3(=O)=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCSCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.O=C(Nc1nc2cc(N3N=CCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3N=CCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

The InChIKey is MHUVVTRWQOVATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S.C22H22F2N4O3S.2C21H18F3N5O3/c23-22(24,25)16-6-3-5-15(13-16)20(31)27-21-26-18-14-17(29-10-1-2-12-34(29,32)33)7-8-19(18)28(21)9-4-11-30;23-20(24)14-3-1-4-15(11-14)21(31)26-22-25-17-12-16(27-8-10-32-13-19(27)30)5-6-18(17)28(22)7-2-9-29;2*22-21(23,24)14-4-1-3-13(11-14)19(32)27-20-26-16-12-15(29-18(31)7-8-25-29)5-6-17(16)28(20)9-2-10-30/h3,5-8,13-14,30H,1-2,4,9-12H2,(H,26,27,31);1,3-6,11-12,20,29H,2,7-10,13H2,(H,25,26,31);2*1,3-6,8,11-12,30H,2,7,9-10H2,(H,26,27,32).

What are the key properties of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) has a molecular weight of 1847.82 g/mol, XLogP of 14.13, 25 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxothiomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(1,1-dioxothiazinan-2-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;bis(N-[1-(3-hydroxypropyl)-5-(5-oxo-4H-pyrazol-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) is sourced from PubChem (CID 159571004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).