2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide
C123H106F24N16O6 — CID 158781888
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide
SMILESCC1=C(c2ccc(NC(=O)c3c(F)cccc3F)nc2)C2CCCC2C1.Cc1ccccc1C(=O)Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1.O=C(Nc1ccc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1ccccc1F
InChIInChI=1S/C21H17F5N2O.C21H20F3N3O.C21H20F2N2O.2C20H16F5N3O.C20H17F4N3O/c22-15-5-2-6-16(23)19(15)20(29)28-17-8-7-12(10-27-17)18-13-4-1-3-11(13)9-14(18)21(24,25)26;1-12-5-2-3-7-14(12)20(28)27-18-11-25-17(10-26-18)19-15-8-4-6-13(15)9-16(19)21(22,23)24;1-12-10-13-4-2-5-15(13)19(12)14-8-9-18(24-11-14)25-21(26)20-16(22)6-3-7-17(20)23;2*21-13-5-2-6-14(22)18(13)19(29)28-16-9-26-15(8-27-16)17-11-4-1-3-10(11)7-12(17)20(23,24)25;21-15-7-2-1-5-13(15)19(28)27-17-10-25-16(9-26-17)18-12-6-3-4-11(12)8-14(18)20(22,23)24/h2,5-8,10-11,13H,1,3-4,9H2,(H,27,28,29);2-3,5,7,10-11,13,15H,4,6,8-9H2,1H3,(H,26,27,28);3,6-9,11,13,15H,2,4-5,10H2,1H3,(H,24,25,26);2*2,5-6,8-11H,1,3-4,7H2,(H,27,28,29);1-2,5,7,9-12H,3-4,6,8H2,(H,26,27,28)
InChIKeyIRELZVZBRTUGID-UHFFFAOYSA-N
MW2360.26 g/mol
LogP31.42
Rot. Bonds18
About 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide
2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide (PubChem CID 158781888) has the molecular formula C123H106F24N16O6 and a molecular weight of 2360.26 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide.
Molecular Properties
| Compound Name | 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide |
|---|---|
| PubChem CID | 158781888 |
| Molecular Formula | C123H106F24N16O6 |
| Molecular Weight | 2360.26 g/mol |
| Exact Mass | 2358.81 |
| IUPAC Name | 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide |
| SMILES | CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)nc2)C2CCCC2C1.Cc1ccccc1C(=O)Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1.O=C(Nc1ccc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1ccccc1F |
| InChI | InChI=1S/C21H17F5N2O.C21H20F3N3O.C21H20F2N2O.2C20H16F5N3O.C20H17F4N3O/c22-15-5-2-6-16(23)19(15)20(29)28-17-8-7-12(10-27-17)18-13-4-1-3-11(13)9-14(18)21(24,25)26;1-12-5-2-3-7-14(12)20(28)27-18-11-25-17(10-26-18)19-15-8-4-6-13(15)9-16(19)21(22,23)24;1-12-10-13-4-2-5-15(13)19(12)14-8-9-18(24-11-14)25-21(26)20-16(22)6-3-7-17(20)23;2*21-13-5-2-6-14(22)18(13)19(29)28-16-9-26-15(8-27-16)17-11-4-1-3-10(11)7-12(17)20(23,24)25;21-15-7-2-1-5-13(15)19(28)27-17-10-25-16(9-26-17)18-12-6-3-4-11(12)8-14(18)20(22,23)24/h2,5-8,10-11,13H,1,3-4,9H2,(H,27,28,29);2-3,5,7,10-11,13,15H,4,6,8-9H2,1H3,(H,26,27,28);3,6-9,11,13,15H,2,4-5,10H2,1H3,(H,24,25,26);2*2,5-6,8-11H,1,3-4,7H2,(H,27,28,29);1-2,5,7,9-12H,3-4,6,8H2,(H,26,27,28) |
| InChIKey | IRELZVZBRTUGID-UHFFFAOYSA-N |
| XLogP | 31.42 |
| TPSA | 303.50 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 169 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2360.26 |
| LogP ≤ 5 | 31.42 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide (CID 158781888) is 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide is CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)nc2)C2CCCC2C1.Cc1ccccc1C(=O)Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1.O=C(Nc1ccc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1c(F)cccc1F.O=C(Nc1cnc(C2=C(C(F)(F)F)CC3CCCC23)cn1)c1ccccc1F.
What is the InChIKey of 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide?
The InChIKey is IRELZVZBRTUGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O.C21H20F3N3O.C21H20F2N2O.2C20H16F5N3O.C20H17F4N3O/c22-15-5-2-6-16(23)19(15)20(29)28-17-8-7-12(10-27-17)18-13-4-1-3-11(13)9-14(18)21(24,25)26;1-12-5-2-3-7-14(12)20(28)27-18-11-25-17(10-26-18)19-15-8-4-6-13(15)9-16(19)21(22,23)24;1-12-10-13-4-2-5-15(13)19(12)14-8-9-18(24-11-14)25-21(26)20-16(22)6-3-7-17(20)23;2*21-13-5-2-6-14(22)18(13)19(29)28-16-9-26-15(8-27-16)17-11-4-1-3-10(11)7-12(17)20(23,24)25;21-15-7-2-1-5-13(15)19(28)27-17-10-25-16(9-26-17)18-12-6-3-4-11(12)8-14(18)20(22,23)24/h2,5-8,10-11,13H,1,3-4,9H2,(H,27,28,29);2-3,5,7,10-11,13,15H,4,6,8-9H2,1H3,(H,26,27,28);3,6-9,11,13,15H,2,4-5,10H2,1H3,(H,24,25,26);2*2,5-6,8-11H,1,3-4,7H2,(H,27,28,29);1-2,5,7,9-12H,3-4,6,8H2,(H,26,27,28).
What are the key properties of 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide?
2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide has a molecular weight of 2360.26 g/mol, XLogP of 31.42, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-(2-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)-2-pyridinyl]benzamide;bis(2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide);2,6-difluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]-2-pyridinyl]benzamide;2-fluoro-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide;2-methyl-N-[5-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]pyrazin-2-yl]benzamide is sourced from PubChem (CID 158781888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158781888 — identifiers, structure, computed properties (public domain)
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