2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide

C27H24F3N3O3S — CID 69447208

IUPAC2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nc(SCCc3c(C(N)=O)cccc3C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24F3N3O3S/c1-35-18-10-6-16(7-11-18)23-24(17-8-12-19(36-2)13-9-17)33-26(32-23)37-15-14-20-21(25(31)34)4-3-5-22(20)27(28,29)30/h3-13H,14-15H2,1-2H3,(H2,31,34)(H,32,33)
InChIKeyPRFPUQDWEKNAAL-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.21
Rot. Bonds9

About 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide

2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69447208) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID69447208
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nc(SCCc3c(C(N)=O)cccc3C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24F3N3O3S/c1-35-18-10-6-16(7-11-18)23-24(17-8-12-19(36-2)13-9-17)33-26(32-23)37-15-14-20-21(25(31)34)4-3-5-22(20)27(28,29)30/h3-13H,14-15H2,1-2H3,(H2,31,34)(H,32,33)
InChIKeyPRFPUQDWEKNAAL-UHFFFAOYSA-N
XLogP6.21
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide (CID 69447208) is 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide is COc1ccc(-c2nc(SCCc3c(C(N)=O)cccc3C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PRFPUQDWEKNAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-35-18-10-6-16(7-11-18)23-24(17-8-12-19(36-2)13-9-17)33-26(32-23)37-15-14-20-21(25(31)34)4-3-5-22(20)27(28,29)30/h3-13H,14-15H2,1-2H3,(H2,31,34)(H,32,33).
What are the key properties of 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?
2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 527.57 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69447208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).