[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C28H31Cl2F3N4O4S — CID 16661659

IUPAC[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCc1c(C(=O)N[C@H]2CCCC[C@H]2N(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C28H31Cl2F3N4O4S/c1-17-25(27(38)34-23-6-4-5-7-24(23)36(2)3)35-26(21-13-8-18(29)16-22(21)30)37(17)19-9-11-20(12-10-19)41-42(39,40)15-14-28(31,32)33/h8-13,16,23-24H,4-7,14-15H2,1-3H3,(H,34,38)/t23-,24+/m0/s1
InChIKeyXPOQHERFYBCSRZ-BJKOFHAPSA-N
MW647.55 g/mol
LogP6.42
Rot. Bonds9

About [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 16661659) has the molecular formula C28H31Cl2F3N4O4S and a molecular weight of 647.55 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID16661659
Molecular FormulaC28H31Cl2F3N4O4S
Molecular Weight647.55 g/mol
Exact Mass646.14
IUPAC Name[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESCc1c(C(=O)N[C@H]2CCCC[C@H]2N(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C28H31Cl2F3N4O4S/c1-17-25(27(38)34-23-6-4-5-7-24(23)36(2)3)35-26(21-13-8-18(29)16-22(21)30)37(17)19-9-11-20(12-10-19)41-42(39,40)15-14-28(31,32)33/h8-13,16,23-24H,4-7,14-15H2,1-3H3,(H,34,38)/t23-,24+/m0/s1
InChIKeyXPOQHERFYBCSRZ-BJKOFHAPSA-N
XLogP6.42
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate with MolForge

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Related Compounds

[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 16659584
[4-[2-(2,4-dichlorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 11585509
[4-[4-[amino(cyclohexyl)carbamothioyl]-2-(2,4-dichlorophenyl)-5-methylimidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate
CID 91334466
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid
CID 16667023
tert-butyl N-[(1R,2S)-2-[[2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carbonyl]amino]cyclohexyl]carbamate
CID 86625331
N-[(1S,2R)-2-aminocyclohexyl]-2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxamide
CID 69235878
[4-[2-(3-cyano-5-fluorophenyl)-4-[(2-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 11642952
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid
CID 16666817
[4-[4-[(2-aminocyclohexyl)carbamoyl]-2-(3-cyano-5-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 11563450
2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11213299
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-dichlorophenyl)-5-[(dimethylamino)methyl]imidazole-4-carboxamide
CID 58961385
2-(2,4-dichlorophenyl)-1-[4-(hydroxymethyl)phenyl]-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 67478464

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 16661659) is [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is Cc1c(C(=O)N[C@H]2CCCC[C@H]2N(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1.
What is the InChIKey of [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is XPOQHERFYBCSRZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H31Cl2F3N4O4S/c1-17-25(27(38)34-23-6-4-5-7-24(23)36(2)3)35-26(21-13-8-18(29)16-22(21)30)37(17)19-9-11-20(12-10-19)41-42(39,40)15-14-28(31,32)33/h8-13,16,23-24H,4-7,14-15H2,1-3H3,(H,34,38)/t23-,24+/m0/s1.
What are the key properties of [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 647.55 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dichlorophenyl)-4-[[(1S,2R)-2-(dimethylamino)cyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 16661659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).