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

C27H25ClFN3O3S — CID 90377898

IUPAC2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCCF)nc1-c1c(C)cccc1Cl
InChIInChI=1S/C27H25ClFN3O3S/c1-17-6-4-9-22(28)25(17)26-31-23(27(33)30-13-12-29)16-32(26)24-11-10-20(14-18(24)2)19-7-5-8-21(15-19)36(3,34)35/h4-11,14-16H,12-13H2,1-3H3,(H,30,33)
InChIKeyMPPNNLVRCYEKMO-UHFFFAOYSA-N
MW526.03 g/mol
LogP5.58
Rot. Bonds7

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

2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide (PubChem CID 90377898) has the molecular formula C27H25ClFN3O3S and a molecular weight of 526.03 g/mol. Its IUPAC name is 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide
PubChem CID90377898
Molecular FormulaC27H25ClFN3O3S
Molecular Weight526.03 g/mol
Exact Mass525.13
IUPAC Name2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCCF)nc1-c1c(C)cccc1Cl
InChIInChI=1S/C27H25ClFN3O3S/c1-17-6-4-9-22(28)25(17)26-31-23(27(33)30-13-12-29)16-32(26)24-11-10-20(14-18(24)2)19-7-5-8-21(15-19)36(3,34)35/h4-11,14-16H,12-13H2,1-3H3,(H,30,33)
InChIKeyMPPNNLVRCYEKMO-UHFFFAOYSA-N
XLogP5.58
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chloro-phenyl)-1-(4-methanesulfonyl-phenyl)-1H-imidazole-4-carboxylic acid diethylamide
CID 10526696
1-[3',5'-bis(trifluoromethyl)[1,1'-biphenyl]-4-yl]-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-1H-imidazole-5-carboxamide
CID 46081347
N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-imidazole-5-carboxamide
CID 46081375
N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-1-(3',4'-difluoro[1,1'-biphenyl]-4-yl)-1H-imidazole-5-carboxamide
CID 46103212
1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 15947395
2-(2,6-dichlorophenyl)-N-(2-fluoroethyl)-1-[4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide
CID 15947396
2-(2,6-dichlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 15947397
1-(3'-(methylsulfonyl)biphenyl-4-yl)-2-(2-(trifluoromethyl)phenyl)-1H-imidazole-4-carbohydrazide
CID 59240015
1-(3'-(Methylsulfonyl)biphenyl-4-yl)-2-(2-(trifluoromethyl)phenyl)-1h-imidazole-4-carboxamide
CID 59240243
2-(2,6-dichlorophenyl)-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 59251270
1-[2-chloro-4-(3-ethylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 59251273
1-[1-[4-(3-Methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]ethanone
CID 59251337

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide (CID 90377898) is 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1-n1cc(C(=O)NCCF)nc1-c1c(C)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide?
The InChIKey is MPPNNLVRCYEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O3S/c1-17-6-4-9-22(28)25(17)26-31-23(27(33)30-13-12-29)16-32(26)24-11-10-20(14-18(24)2)19-7-5-8-21(15-19)36(3,34)35/h4-11,14-16H,12-13H2,1-3H3,(H,30,33).
What are the key properties of 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide?
2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide has a molecular weight of 526.03 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylphenyl)-N-(2-fluoroethyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 90377898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).