2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide

C26H27Cl2F3N4O2 — CID 11526889

IUPAC2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C26H27Cl2F3N4O2/c1-17-23(25(36)33-34-13-3-2-4-14-34)32-24(21-11-6-18(27)16-22(21)28)35(17)19-7-9-20(10-8-19)37-15-5-12-26(29,30)31/h6-11,16H,2-5,12-15H2,1H3,(H,33,36)
InChIKeyWSQBYDZANOSFBX-UHFFFAOYSA-N
MW555.43 g/mol
LogP7.01
Rot. Bonds8

About 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide

2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide (PubChem CID 11526889) has the molecular formula C26H27Cl2F3N4O2 and a molecular weight of 555.43 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide
PubChem CID11526889
Molecular FormulaC26H27Cl2F3N4O2
Molecular Weight555.43 g/mol
Exact Mass554.15
IUPAC Name2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C26H27Cl2F3N4O2/c1-17-23(25(36)33-34-13-3-2-4-14-34)32-24(21-11-6-18(27)16-22(21)28)35(17)19-7-9-20(10-8-19)37-15-5-12-26(29,30)31/h6-11,16H,2-5,12-15H2,1H3,(H,33,36)
InChIKeyWSQBYDZANOSFBX-UHFFFAOYSA-N
XLogP7.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide (CID 11526889) is 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide is Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide?
The InChIKey is WSQBYDZANOSFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F3N4O2/c1-17-23(25(36)33-34-13-3-2-4-14-34)32-24(21-11-6-18(27)16-22(21)28)35(17)19-7-9-20(10-8-19)37-15-5-12-26(29,30)31/h6-11,16H,2-5,12-15H2,1H3,(H,33,36).
What are the key properties of 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide?
2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide has a molecular weight of 555.43 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-[4-(4,4,4-trifluorobutoxy)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 11526889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).