N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide

C100H109F9N18O14 — CID 158719341

About N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide

N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 158719341) has the molecular formula C100H109F9N18O14 and a molecular weight of 1958.07 g/mol. Its IUPAC name is N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide
• PubChem CID: 158719341
• Molecular Formula: C100H109F9N18O14
• Molecular Weight: 1958.07 g/mol
• Exact Mass: 1956.82
• IUPAC Name: N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide
• SMILES: CC1(C)C(=O)N(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)CCN1C1CC1.CC1(C)C(=O)N(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)CCN1C1CC1.O=C(Nc1nc2cc(N3CCCOCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.O=C(Nc1nc2cc(N3CCOCCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1
• InChI: InChI=1S/C27H30F3N5O3.C27H31F2N5O3.2C23H24F2N4O4/c1-26(2)24(38)33(12-13-35(26)19-7-8-19)20-9-10-22-21(16-20)31-25(34(22)11-4-14-36)32-23(37)17-5-3-6-18(15-17)27(28,29)30;1-27(2)25(37)32(12-13-34(27)19-7-8-19)20-9-10-22-21(16-20)30-26(33(22)11-4-14-35)31-24(36)18-6-3-5-17(15-18)23(28)29;24-21(25)15-4-1-5-16(12-15)22(32)27-23-26-18-13-17(28-9-3-11-33-14-20(28)31)6-7-19(18)29(23)8-2-10-30;24-21(25)15-3-1-4-16(13-15)22(32)27-23-26-18-14-17(28-9-12-33-11-7-20(28)31)5-6-19(18)29(23)8-2-10-30/h3,5-6,9-10,15-16,19,36H,4,7-8,11-14H2,1-2H3,(H,31,32,37);3,5-6,9-10,15-16,19,23,35H,4,7-8,11-14H2,1-2H3,(H,30,31,36);1,4-7,12-13,21,30H,2-3,8-11,14H2,(H,26,27,32);1,3-6,13-14,21,30H,2,7-12H2,(H,26,27,32)
• InChIKey: IJSFEGGNKOTEEO-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 374.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.07
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide?

The IUPAC name of N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide (CID 158719341) is N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide.

What is the SMILES notation for N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide?

The canonical SMILES for N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide is CC1(C)C(=O)N(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)CCN1C1CC1.CC1(C)C(=O)N(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)CCN1C1CC1.O=C(Nc1nc2cc(N3CCCOCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.O=C(Nc1nc2cc(N3CCOCCC3=O)ccc2n1CCCO)c1cccc(C(F)F)c1.

What is the InChIKey of N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide?

The InChIKey is IJSFEGGNKOTEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3.C27H31F2N5O3.2C23H24F2N4O4/c1-26(2)24(38)33(12-13-35(26)19-7-8-19)20-9-10-22-21(16-20)31-25(34(22)11-4-14-36)32-23(37)17-5-3-6-18(15-17)27(28,29)30;1-27(2)25(37)32(12-13-34(27)19-7-8-19)20-9-10-22-21(16-20)30-26(33(22)11-4-14-35)31-24(36)18-6-3-5-17(15-18)23(28)29;24-21(25)15-4-1-5-16(12-15)22(32)27-23-26-18-13-17(28-9-3-11-33-14-20(28)31)6-7-19(18)29(23)8-2-10-30;24-21(25)15-3-1-4-16(13-15)22(32)27-23-26-18-14-17(28-9-12-33-11-7-20(28)31)5-6-19(18)29(23)8-2-10-30/h3,5-6,9-10,15-16,19,36H,4,7-8,11-14H2,1-2H3,(H,31,32,37);3,5-6,9-10,15-16,19,23,35H,4,7-8,11-14H2,1-2H3,(H,30,31,36);1,4-7,12-13,21,30H,2-3,8-11,14H2,(H,26,27,32);1,3-6,13-14,21,30H,2,7-12H2,(H,26,27,32).

What are the key properties of N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide?

N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 1958.07 g/mol, XLogP of 15.20, 29 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(4-cyclopropyl-3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(5-oxo-1,4-oxazepan-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 158719341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).