2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C24H25ClF3N3O2S — CID 53366909

IUPAC2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C24H25ClF3N3O2S/c1-4-5-12-33-17-9-6-15(7-10-17)21-22(31-23(2,3)30-21)34-14-20(32)29-19-13-16(24(26,27)28)8-11-18(19)25/h6-11,13H,4-5,12,14H2,1-3H3,(H,29,32)
InChIKeyXMZRRUWRVZGSPD-UHFFFAOYSA-N
MW512.00 g/mol
LogP6.85
Rot. Bonds8

About 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 53366909) has the molecular formula C24H25ClF3N3O2S and a molecular weight of 512.00 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID53366909
Molecular FormulaC24H25ClF3N3O2S
Molecular Weight512.00 g/mol
Exact Mass511.13
IUPAC Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C24H25ClF3N3O2S/c1-4-5-12-33-17-9-6-15(7-10-17)21-22(31-23(2,3)30-21)34-14-20(32)29-19-13-16(24(26,27)28)8-11-18(19)25/h6-11,13H,4-5,12,14H2,1-3H3,(H,29,32)
InChIKeyXMZRRUWRVZGSPD-UHFFFAOYSA-N
XLogP6.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 53366909) is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XMZRRUWRVZGSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O2S/c1-4-5-12-33-17-9-6-15(7-10-17)21-22(31-23(2,3)30-21)34-14-20(32)29-19-13-16(24(26,27)28)8-11-18(19)25/h6-11,13H,4-5,12,14H2,1-3H3,(H,29,32).
What are the key properties of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 512.00 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53366909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).