N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide

C25H19Cl2F2N3OS — CID 46103212

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H19Cl2F2N3OS/c26-20-2-1-3-21(27)19(20)14-34-11-10-31-25(33)24-13-30-15-32(24)18-7-4-16(5-8-18)17-6-9-22(28)23(29)12-17/h1-9,12-13,15H,10-11,14H2,(H,31,33)
InChIKeySUANUDIMNOGJRB-UHFFFAOYSA-N
MW518.42 g/mol
LogP6.79
Rot. Bonds8

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide (PubChem CID 46103212) has the molecular formula C25H19Cl2F2N3OS and a molecular weight of 518.42 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide
PubChem CID46103212
Molecular FormulaC25H19Cl2F2N3OS
Molecular Weight518.42 g/mol
Exact Mass517.06
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H19Cl2F2N3OS/c26-20-2-1-3-21(27)19(20)14-34-11-10-31-25(33)24-13-30-15-32(24)18-7-4-16(5-8-18)17-6-9-22(28)23(29)12-17/h1-9,12-13,15H,10-11,14H2,(H,31,33)
InChIKeySUANUDIMNOGJRB-UHFFFAOYSA-N
XLogP6.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide
CID 10001816
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-dichlorophenyl)-1H-imidazole-4-carboxamide
CID 11247889
N-cyclohexyl-2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-1H-imidazole-4-carboxamide
CID 21948995
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl-1H-imidazole-4-carboxamide
CID 23398439
N-cyclohexyl-2-(2,4-dichlorophenyl)-1-p-tolyl-1H-imidazole-4-carboxamide
CID 44425199
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxamide
CID 44425202
2-(2-chlorophenyl)-N-cyclohexyl-1-(4-fluorophenyl)-1H-imidazole-4-carboxamide
CID 44425205
2-(2-chlorophenyl)-N-cyclohexyl-1-p-tolyl-1H-imidazole-4-carboxamide
CID 44425203
N-((1S,2S)-2-aminocyclohexyl)-1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-1H-imidazole-4-carboxamide
CID 44425211
N-((1R,2R)-2-aminocyclohexyl)-1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-1H-imidazole-4-carboxamide
CID 44425212
2-[(2,6-dichlorophenyl)methyl]-1-methyl-N-[4-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 44405272
N-[(4-chlorophenyl)methyl]-1-(3',4'-difluoro[1,1'-biphenyl]-4-yl)-1H-imidazole-5-carboxamide
CID 24720755

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide (CID 46103212) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide is O=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide?
The InChIKey is SUANUDIMNOGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F2N3OS/c26-20-2-1-3-21(27)19(20)14-34-11-10-31-25(33)24-13-30-15-32(24)18-7-4-16(5-8-18)17-6-9-22(28)23(29)12-17/h1-9,12-13,15H,10-11,14H2,(H,31,33).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide has a molecular weight of 518.42 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(3,4-difluorophenyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46103212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).