N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine

C50H42Cl2F4N6O3S2 — CID 160530039

IUPACN-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)C(=O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1.CNCc1ccccc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C25H20ClF2N3OS.C17H11ClF2N2O2S.C8H11N/c1-30(15-17-6-3-2-4-7-17)24(32)23-14-29-25(31(23)19-12-10-18(27)11-13-19)33-16-20-21(26)8-5-9-22(20)28;18-13-2-1-3-14(20)12(13)9-25-17-21-8-15(16(23)24)22(17)11-6-4-10(19)5-7-11;1-9-7-8-5-3-2-4-6-8/h2-14H,15-16H2,1H3;1-8H,9H2,(H,23,24);2-6,9H,7H2,1H3
InChIKeyQVKNPLWUNPGZNA-UHFFFAOYSA-N
MW985.96 g/mol
LogP12.57
Rot. Bonds14

About N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine

N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine (PubChem CID 160530039) has the molecular formula C50H42Cl2F4N6O3S2 and a molecular weight of 985.96 g/mol. Its IUPAC name is N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine
PubChem CID160530039
Molecular FormulaC50H42Cl2F4N6O3S2
Molecular Weight985.96 g/mol
Exact Mass984.21
IUPAC NameN-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)C(=O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1.CNCc1ccccc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C25H20ClF2N3OS.C17H11ClF2N2O2S.C8H11N/c1-30(15-17-6-3-2-4-7-17)24(32)23-14-29-25(31(23)19-12-10-18(27)11-13-19)33-16-20-21(26)8-5-9-22(20)28;18-13-2-1-3-14(20)12(13)9-25-17-21-8-15(16(23)24)22(17)11-6-4-10(19)5-7-11;1-9-7-8-5-3-2-4-6-8/h2-14H,15-16H2,1H3;1-8H,9H2,(H,23,24);2-6,9H,7H2,1H3
InChIKeyQVKNPLWUNPGZNA-UHFFFAOYSA-N
XLogP12.57
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.96
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((2-chloro-6-fluorobenzyl)thio)-1-(4-fluorophenyl)-1H-imidazole-5-carboxylic acid
CID 45287358
2-[(2-Chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 45287360
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid
CID 45421919
N-Benzyl-2-((2-chloro-6-fluorobenzyl)thio)-1-(4-fluorophenyl)-N-methyl-1H-imidazole-5-carboxamide
CID 71117993
2-[(2-Chloro-5-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71136632
2-[(5-Chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71136633
2-[(2-Chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71137020
2-[(2-Chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71137021
2-[(2-Chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71137023
2-[2-(3-Chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71137042
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid
CID 71137044
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid
CID 71137045

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine?
The IUPAC name of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine (CID 160530039) is N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine?
The canonical SMILES for N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine is CN(Cc1ccccc1)C(=O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1.CNCc1ccccc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine?
The InChIKey is QVKNPLWUNPGZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3OS.C17H11ClF2N2O2S.C8H11N/c1-30(15-17-6-3-2-4-7-17)24(32)23-14-29-25(31(23)19-12-10-18(27)11-13-19)33-16-20-21(26)8-5-9-22(20)28;18-13-2-1-3-14(20)12(13)9-25-17-21-8-15(16(23)24)22(17)11-6-4-10(19)5-7-11;1-9-7-8-5-3-2-4-6-8/h2-14H,15-16H2,1H3;1-8H,9H2,(H,23,24);2-6,9H,7H2,1H3.
What are the key properties of N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine?
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine has a molecular weight of 985.96 g/mol, XLogP of 12.57, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 160530039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).