3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea
C65H67Cl2F6N11O4 — CID 154929455
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea
SMILESCC(C)CN(C(=O)Nc1ccc(F)cc1)C(C)c1cn(CC(F)(F)F)c(=O)c2ccccc12.CC(c1cnc(N(C)C)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1.CNc1ncc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
InChIInChI=1S/C24H25F4N3O2.C21H22ClFN4O.C20H20ClFN4O/c1-15(2)12-31(23(33)29-18-10-8-17(25)9-11-18)16(3)21-13-30(14-24(26,27)28)22(32)20-7-5-4-6-19(20)21;1-13(27(4)21(28)25-14-9-10-19(23)18(22)11-14)17-12-24-20(26(2)3)16-8-6-5-7-15(16)17;1-12(16-11-24-19(23-2)15-7-5-4-6-14(15)16)26(3)20(27)25-13-8-9-18(22)17(21)10-13/h4-11,13,15-16H,12,14H2,1-3H3,(H,29,33);5-13H,1-4H3,(H,25,28);4-12H,1-3H3,(H,23,24)(H,25,27)
InChIKeyXIDBKDUKFHPUCE-UHFFFAOYSA-N
MW1251.22 g/mol
LogP16.57
Rot. Bonds14
About 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea
3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea (PubChem CID 154929455) has the molecular formula C65H67Cl2F6N11O4 and a molecular weight of 1251.22 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea.
Molecular Properties
| Compound Name | 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea |
|---|---|
| PubChem CID | 154929455 |
| Molecular Formula | C65H67Cl2F6N11O4 |
| Molecular Weight | 1251.22 g/mol |
| Exact Mass | 1249.47 |
| IUPAC Name | 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea |
| SMILES | CC(C)CN(C(=O)Nc1ccc(F)cc1)C(C)c1cn(CC(F)(F)F)c(=O)c2ccccc12.CC(c1cnc(N(C)C)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1.CNc1ncc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12 |
| InChI | InChI=1S/C24H25F4N3O2.C21H22ClFN4O.C20H20ClFN4O/c1-15(2)12-31(23(33)29-18-10-8-17(25)9-11-18)16(3)21-13-30(14-24(26,27)28)22(32)20-7-5-4-6-19(20)21;1-13(27(4)21(28)25-14-9-10-19(23)18(22)11-14)17-12-24-20(26(2)3)16-8-6-5-7-15(16)17;1-12(16-11-24-19(23-2)15-7-5-4-6-14(15)16)26(3)20(27)25-13-8-9-18(22)17(21)10-13/h4-11,13,15-16H,12,14H2,1-3H3,(H,29,33);5-13H,1-4H3,(H,25,28);4-12H,1-3H3,(H,23,24)(H,25,27) |
| InChIKey | XIDBKDUKFHPUCE-UHFFFAOYSA-N |
| XLogP | 16.57 |
| TPSA | 160.07 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1251.22 |
| LogP ≤ 5 | 16.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea (CID 154929455) is 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea is CC(C)CN(C(=O)Nc1ccc(F)cc1)C(C)c1cn(CC(F)(F)F)c(=O)c2ccccc12.CC(c1cnc(N(C)C)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1.CNc1ncc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea?
The InChIKey is XIDBKDUKFHPUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2.C21H22ClFN4O.C20H20ClFN4O/c1-15(2)12-31(23(33)29-18-10-8-17(25)9-11-18)16(3)21-13-30(14-24(26,27)28)22(32)20-7-5-4-6-19(20)21;1-13(27(4)21(28)25-14-9-10-19(23)18(22)11-14)17-12-24-20(26(2)3)16-8-6-5-7-15(16)17;1-12(16-11-24-19(23-2)15-7-5-4-6-14(15)16)26(3)20(27)25-13-8-9-18(22)17(21)10-13/h4-11,13,15-16H,12,14H2,1-3H3,(H,29,33);5-13H,1-4H3,(H,25,28);4-12H,1-3H3,(H,23,24)(H,25,27).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea has a molecular weight of 1251.22 g/mol, XLogP of 16.57, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(dimethylamino)isoquinolin-4-yl]ethyl]-1-methylurea;3-(3-chloro-4-fluorophenyl)-1-methyl-1-[1-[1-(methylamino)isoquinolin-4-yl]ethyl]urea;3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[1-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-4-yl]ethyl]urea is sourced from PubChem (CID 154929455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 154929455 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.