N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide

C25H21F3N6O2S — CID 163228644

IUPACN-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide
SMILESCSc1nc(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIInChI=1S/C25H21F3N6O2S/c1-14(35)30-20-12-16(9-10-29-20)22-21(33-24(34-22)37-2)15-5-3-7-18(11-15)31-23(36)32-19-8-4-6-17(13-19)25(26,27)28/h3-13H,1-2H3,(H,33,34)(H,29,30,35)(H2,31,32,36)
InChIKeyZBPDESAXJXQAAC-UHFFFAOYSA-N
MW526.54 g/mol
LogP6.48
Rot. Bonds6

About N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide

N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide (PubChem CID 163228644) has the molecular formula C25H21F3N6O2S and a molecular weight of 526.54 g/mol. Its IUPAC name is N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide
PubChem CID163228644
Molecular FormulaC25H21F3N6O2S
Molecular Weight526.54 g/mol
Exact Mass526.14
IUPAC NameN-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide
SMILESCSc1nc(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIInChI=1S/C25H21F3N6O2S/c1-14(35)30-20-12-16(9-10-29-20)22-21(33-24(34-22)37-2)15-5-3-7-18(11-15)31-23(36)32-19-8-4-6-17(13-19)25(26,27)28/h3-13H,1-2H3,(H,33,34)(H,29,30,35)(H2,31,32,36)
InChIKeyZBPDESAXJXQAAC-UHFFFAOYSA-N
XLogP6.48
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 163228493
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]pyridine-4-carboxamide
CID 163228495
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 163228664
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
N-[4-[5-(4-fluorophenyl)-2-[(R)-methylsulfinyl]-1H-imidazol-4-yl]-2-pyridinyl]acetamide
CID 53239062
(E)-N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 52945955
1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46883714
N-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113034847
1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3319514
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141183994

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide (CID 163228644) is N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide is CSc1nc(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1.
What is the InChIKey of N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide?
The InChIKey is ZBPDESAXJXQAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2S/c1-14(35)30-20-12-16(9-10-29-20)22-21(33-24(34-22)37-2)15-5-3-7-18(11-15)31-23(36)32-19-8-4-6-17(13-19)25(26,27)28/h3-13H,1-2H3,(H,33,34)(H,29,30,35)(H2,31,32,36).
What are the key properties of N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide?
N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide has a molecular weight of 526.54 g/mol, XLogP of 6.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 163228644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).