Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
C41H40ClF4N5O6S — CID 153425926
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)cc1Cl
InChIInChI=1S/C41H40ClF4N5O6S/c1-55-31-14-12-29(37(20-31)56-2)24-51(39-16-17-47-25-48-39)58(53,54)38-21-32(42)35(22-33(38)43)49-34-15-13-28(27-10-7-11-30(18-27)41(44,45)46)19-36(34)50(40(52)57-3)23-26-8-5-4-6-9-26/h4-12,14,16-18,20-22,25,28,34,36,49H,13,15,19,23-24H2,1-3H3/t28-,34-,36-/m0/s1
InChIKeyYLQLFBRLXLAHJM-AFUXGOSNSA-N
MW842.31 g/mol
LogP9.09
Rot. Bonds13
About Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate (PubChem CID 153425926) has the molecular formula C41H40ClF4N5O6S and a molecular weight of 842.31 g/mol. Its IUPAC name is methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate.
Molecular Properties
| Compound Name | Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate |
|---|---|
| PubChem CID | 153425926 |
| Molecular Formula | C41H40ClF4N5O6S |
| Molecular Weight | 842.31 g/mol |
| Exact Mass | 841.23 |
| IUPAC Name | methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate |
| SMILES | COC(=O)N(Cc1ccccc1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)cc1Cl |
| InChI | InChI=1S/C41H40ClF4N5O6S/c1-55-31-14-12-29(37(20-31)56-2)24-51(39-16-17-47-25-48-39)58(53,54)38-21-32(42)35(22-33(38)43)49-34-15-13-28(27-10-7-11-30(18-27)41(44,45)46)19-36(34)50(40(52)57-3)23-26-8-5-4-6-9-26/h4-12,14,16-18,20-22,25,28,34,36,49H,13,15,19,23-24H2,1-3H3/t28-,34-,36-/m0/s1 |
| InChIKey | YLQLFBRLXLAHJM-AFUXGOSNSA-N |
| XLogP | 9.09 |
| TPSA | 123.19 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 58 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 842.31 |
| LogP ≤ 5 | 9.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The IUPAC name of Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate (CID 153425926) is methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate.
What is the SMILES notation for Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The canonical SMILES for Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate is COC(=O)N(Cc1ccccc1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)cc1Cl.
What is the InChIKey of Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The InChIKey is YLQLFBRLXLAHJM-AFUXGOSNSA-N. The full InChI is InChI=1S/C41H40ClF4N5O6S/c1-55-31-14-12-29(37(20-31)56-2)24-51(39-16-17-47-25-48-39)58(53,54)38-21-32(42)35(22-33(38)43)49-34-15-13-28(27-10-7-11-30(18-27)41(44,45)46)19-36(34)50(40(52)57-3)23-26-8-5-4-6-9-26/h4-12,14,16-18,20-22,25,28,34,36,49H,13,15,19,23-24H2,1-3H3/t28-,34-,36-/m0/s1.
What are the key properties of Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate has a molecular weight of 842.31 g/mol, XLogP of 9.09, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-benzyl-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 153425926), 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 153425926 — 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.