N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide

C26H15ClF9N3OS — CID 3988066

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H15ClF9N3OS/c27-18-6-4-14(5-7-18)21-12-39(20-3-1-2-15(11-20)24(28,29)30)23(38-21)41-13-22(40)37-19-9-16(25(31,32)33)8-17(10-19)26(34,35)36/h1-12H,13H2,(H,37,40)
InChIKeyYBOLRVOLLSUKJP-UHFFFAOYSA-N
MW623.93 g/mol
LogP8.98
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide (PubChem CID 3988066) has the molecular formula C26H15ClF9N3OS and a molecular weight of 623.93 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide
PubChem CID3988066
Molecular FormulaC26H15ClF9N3OS
Molecular Weight623.93 g/mol
Exact Mass623.05
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H15ClF9N3OS/c27-18-6-4-14(5-7-18)21-12-39(20-3-1-2-15(11-20)24(28,29)30)23(38-21)41-13-22(40)37-19-9-16(25(31,32)33)8-17(10-19)26(34,35)36/h1-12H,13H2,(H,37,40)
InChIKeyYBOLRVOLLSUKJP-UHFFFAOYSA-N
XLogP8.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.93
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367
2-(1,4-diphenylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4088320
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43996523
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 3636420
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1026931
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2382640
2-[4-(4-chlorophenyl)-1-(2-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4618494
2-[1,4-bis(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 4558088
N-(4-chlorophenyl)-2-[1-(2-methylphenyl)-4-phenylimidazol-2-yl]sulfanylacetamide
CID 4121670
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5123778
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2048836
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide (CID 3988066) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide?
The InChIKey is YBOLRVOLLSUKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF9N3OS/c27-18-6-4-14(5-7-18)21-12-39(20-3-1-2-15(11-20)24(28,29)30)23(38-21)41-13-22(40)37-19-9-16(25(31,32)33)8-17(10-19)26(34,35)36/h1-12H,13H2,(H,37,40).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide has a molecular weight of 623.93 g/mol, XLogP of 8.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3988066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).