4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C18H17F6N5O2S — CID 2028338

IUPAC4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H17F6N5O2S/c19-17(20,21)11-2-1-3-12(10-11)28-6-8-29(9-7-28)14(31)5-4-13(30)25-16-27-26-15(32-16)18(22,23)24/h1-3,10H,4-9H2,(H,25,27,30)
InChIKeyDCNNQBRATPPEQW-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.64
Rot. Bonds5

About 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 2028338) has the molecular formula C18H17F6N5O2S and a molecular weight of 481.42 g/mol. Its IUPAC name is 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID2028338
Molecular FormulaC18H17F6N5O2S
Molecular Weight481.42 g/mol
Exact Mass481.10
IUPAC Name4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H17F6N5O2S/c19-17(20,21)11-2-1-3-12(10-11)28-6-8-29(9-7-28)14(31)5-4-13(30)25-16-27-26-15(32-16)18(22,23)24/h1-3,10H,4-9H2,(H,25,27,30)
InChIKeyDCNNQBRATPPEQW-UHFFFAOYSA-N
XLogP3.64
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
CID 3889750
4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3406580
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 1400831
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3738935
N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
CID 46246198
N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
CID 122186392
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1384245
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 34399274
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 1402444

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 2028338) is 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is DCNNQBRATPPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O2S/c19-17(20,21)11-2-1-3-12(10-11)28-6-8-29(9-7-28)14(31)5-4-13(30)25-16-27-26-15(32-16)18(22,23)24/h1-3,10H,4-9H2,(H,25,27,30).
What are the key properties of 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 481.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 2028338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).