1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide

C25H19Cl3FN3O3S — CID 59251405

IUPAC1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCCF)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C25H19Cl3FN3O3S/c1-36(34,35)17-5-2-4-15(12-17)16-8-9-22(20(28)13-16)32-14-21(25(33)30-11-10-29)31-24(32)23-18(26)6-3-7-19(23)27/h2-9,12-14H,10-11H2,1H3,(H,30,33)
InChIKeyRTDJIEWBSBODRF-UHFFFAOYSA-N
MW566.87 g/mol
LogP6.27
Rot. Bonds7

About 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide

1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide (PubChem CID 59251405) has the molecular formula C25H19Cl3FN3O3S and a molecular weight of 566.87 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide
PubChem CID59251405
Molecular FormulaC25H19Cl3FN3O3S
Molecular Weight566.87 g/mol
Exact Mass565.02
IUPAC Name1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCCF)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C25H19Cl3FN3O3S/c1-36(34,35)17-5-2-4-15(12-17)16-8-9-22(20(28)13-16)32-14-21(25(33)30-11-10-29)31-24(32)23-18(26)6-3-7-19(23)27/h2-9,12-14H,10-11H2,1H3,(H,30,33)
InChIKeyRTDJIEWBSBODRF-UHFFFAOYSA-N
XLogP6.27
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide (CID 59251405) is 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCCF)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide?
The InChIKey is RTDJIEWBSBODRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3FN3O3S/c1-36(34,35)17-5-2-4-15(12-17)16-8-9-22(20(28)13-16)32-14-21(25(33)30-11-10-29)31-24(32)23-18(26)6-3-7-19(23)27/h2-9,12-14H,10-11H2,1H3,(H,30,33).
What are the key properties of 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide?
1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide has a molecular weight of 566.87 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 59251405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).