4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane
C117H127F11N28O4 — CID 157050619
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane
SMILESC.C.CC(C)(Cc1c(F)cccc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.Cc1ccc(CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)c(F)c1.Cc1ccccc1-c1ccccc1CC(C)(C)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.Cc1ccccc1-c1ccccc1CC(C)(C)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/2C32H33F2N7O.C26H28F3N7O.C25H25F4N7O.2CH4/c2*1-21-10-4-6-12-23(21)24-13-7-5-11-22(24)20-32(2,3)39-29-36-30(40-16-18-42-19-17-40)38-31(37-29)41-26-15-9-8-14-25(26)35-28(41)27(33)34;1-16-8-9-17(18(27)14-16)15-26(2,3)34-23-31-24(35-10-12-37-13-11-35)33-25(32-23)36-20-7-5-4-6-19(20)30-22(36)21(28)29;1-25(2,14-15-16(26)6-5-7-17(15)27)34-22-31-23(35-10-12-37-13-11-35)33-24(32-22)36-19-9-4-3-8-18(19)30-21(36)20(28)29;;/h2*4-15,27H,16-20H2,1-3H3,(H,36,37,38,39);4-9,14,21H,10-13,15H2,1-3H3,(H,31,32,33,34);3-9,20H,10-14H2,1-2H3,(H,31,32,33,34);2*1H4
InChIKeyAADTVAZGAWNMAL-UHFFFAOYSA-N
MW2198.47 g/mol
LogP23.62
Rot. Bonds30
About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane (PubChem CID 157050619) has the molecular formula C117H127F11N28O4 and a molecular weight of 2198.47 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane.
Molecular Properties
| Compound Name | 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane |
|---|---|
| PubChem CID | 157050619 |
| Molecular Formula | C117H127F11N28O4 |
| Molecular Weight | 2198.47 g/mol |
| Exact Mass | 2197.04 |
| IUPAC Name | 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane |
| SMILES | C.C.CC(C)(Cc1c(F)cccc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.Cc1ccc(CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)c(F)c1.Cc1ccccc1-c1ccccc1CC(C)(C)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.Cc1ccccc1-c1ccccc1CC(C)(C)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1 |
| InChI | InChI=1S/2C32H33F2N7O.C26H28F3N7O.C25H25F4N7O.2CH4/c2*1-21-10-4-6-12-23(21)24-13-7-5-11-22(24)20-32(2,3)39-29-36-30(40-16-18-42-19-17-40)38-31(37-29)41-26-15-9-8-14-25(26)35-28(41)27(33)34;1-16-8-9-17(18(27)14-16)15-26(2,3)34-23-31-24(35-10-12-37-13-11-35)33-25(32-23)36-20-7-5-4-6-19(20)30-22(36)21(28)29;1-25(2,14-15-16(26)6-5-7-17(15)27)34-22-31-23(35-10-12-37-13-11-35)33-24(32-22)36-19-9-4-3-8-18(19)30-21(36)20(28)29;;/h2*4-15,27H,16-20H2,1-3H3,(H,36,37,38,39);4-9,14,21H,10-13,15H2,1-3H3,(H,31,32,33,34);3-9,20H,10-14H2,1-2H3,(H,31,32,33,34);2*1H4 |
| InChIKey | AADTVAZGAWNMAL-UHFFFAOYSA-N |
| XLogP | 23.62 |
| TPSA | 323.96 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2198.47 |
| LogP ≤ 5 | 23.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane (CID 157050619) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane is C.C.CC(C)(Cc1c(F)cccc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.Cc1ccc(CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)c(F)c1.Cc1ccccc1-c1ccccc1CC(C)(C)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.Cc1ccccc1-c1ccccc1CC(C)(C)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane?
The InChIKey is AADTVAZGAWNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33F2N7O.C26H28F3N7O.C25H25F4N7O.2CH4/c2*1-21-10-4-6-12-23(21)24-13-7-5-11-22(24)20-32(2,3)39-29-36-30(40-16-18-42-19-17-40)38-31(37-29)41-26-15-9-8-14-25(26)35-28(41)27(33)34;1-16-8-9-17(18(27)14-16)15-26(2,3)34-23-31-24(35-10-12-37-13-11-35)33-25(32-23)36-20-7-5-4-6-19(20)30-22(36)21(28)29;1-25(2,14-15-16(26)6-5-7-17(15)27)34-22-31-23(35-10-12-37-13-11-35)33-24(32-22)36-19-9-4-3-8-18(19)30-21(36)20(28)29;;/h2*4-15,27H,16-20H2,1-3H3,(H,36,37,38,39);4-9,14,21H,10-13,15H2,1-3H3,(H,31,32,33,34);3-9,20H,10-14H2,1-2H3,(H,31,32,33,34);2*1H4.
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane has a molecular weight of 2198.47 g/mol, XLogP of 23.62, 30 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine;bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(2-methylphenyl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);methane is sourced from PubChem (CID 157050619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157050619 — identifiers, structure, computed properties (public domain)
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