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

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 Namemethyl 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 CID153425926
Molecular FormulaC41H40ClF4N5O6S
Molecular Weight842.31 g/mol
Exact Mass841.23
IUPAC Namemethyl 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
XLogP9.09
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.31
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

US10457654, Example 225
CID 134429686
US11028075, Example 14
CID 139433630
Tert-butyl 4-{4-[4-(2-chloro-4-{[(2,4-dimethoxybenzyl)(pyrimidin-2-yl)amino]sulfonyl}-5-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pyridin-2-yl}piperazine-1-carboxylate
CID 58042255
Tert-butyl 4-{4-[4-(2-chloro-4-{[(2,4-dimethoxybenzyl)(pyrimidin-4-yl)amino]sulfonyl}-5-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pyridin-2-yl}piperazine-1-carboxylate
CID 58042259
4-[4-[2-[2-Chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 67122740
Tert-butyl 4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate
CID 117600012
tert-butyl (3R,4S)-4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-2,5-difluorophenyl]ethyl]piperidine-1-carboxylate
CID 117600013
Tert-butyl 4-(4-chlorophenyl)-3-[2-[4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-3-fluorophenyl]-1-fluoroethyl]piperidine-1-carboxylate
CID 117600014
trans-tert-butyl 4-(4-chlorophenyl)-3-(4-(N-(2,4-dimethoxybenzyl)-N-(pyrimidin-4-yl)sulfamoyl)-2,5-difluorophenethyl)piperidine-1-carboxylate
CID 131741338
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429708
4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429744
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429782

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).