4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide

C33H26Cl2F3N3O4S — CID 11399760

IUPAC4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)NS(C)(=O)=O)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H26Cl2F3N3O4S/c1-3-41-19-30(27-14-10-23(34)17-29(27)35)39-31(41)16-20-4-6-21(7-5-20)22-8-11-24(12-9-22)45-25-13-15-26(28(18-25)33(36,37)38)32(42)40-46(2,43)44/h4-15,17-19H,3,16H2,1-2H3,(H,40,42)
InChIKeyBFFVUNKIOAATDZ-UHFFFAOYSA-N
MW688.56 g/mol
LogP8.64
Rot. Bonds9

About 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide

4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide (PubChem CID 11399760) has the molecular formula C33H26Cl2F3N3O4S and a molecular weight of 688.56 g/mol. Its IUPAC name is 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide
PubChem CID11399760
Molecular FormulaC33H26Cl2F3N3O4S
Molecular Weight688.56 g/mol
Exact Mass687.10
IUPAC Name4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)NS(C)(=O)=O)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H26Cl2F3N3O4S/c1-3-41-19-30(27-14-10-23(34)17-29(27)35)39-31(41)16-20-4-6-21(7-5-20)22-8-11-24(12-9-22)45-25-13-15-26(28(18-25)33(36,37)38)32(42)40-46(2,43)44/h4-15,17-19H,3,16H2,1-2H3,(H,40,42)
InChIKeyBFFVUNKIOAATDZ-UHFFFAOYSA-N
XLogP8.64
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.56
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide (CID 11399760) is 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide is CCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)NS(C)(=O)=O)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide?
The InChIKey is BFFVUNKIOAATDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2F3N3O4S/c1-3-41-19-30(27-14-10-23(34)17-29(27)35)39-31(41)16-20-4-6-21(7-5-20)22-8-11-24(12-9-22)45-25-13-15-26(28(18-25)33(36,37)38)32(42)40-46(2,43)44/h4-15,17-19H,3,16H2,1-2H3,(H,40,42).
What are the key properties of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide?
4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide has a molecular weight of 688.56 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 11399760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).