1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C23H27F3N6O2S — CID 92710713

IUPAC1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F3N6O2S/c24-23(25,26)17-5-1-6-18(14-17)29-10-12-30(13-11-29)20(34)16-4-2-8-31(15-16)21-27-28-22(35-21)32-9-3-7-19(32)33/h1,5-6,14,16H,2-4,7-13,15H2/t16-/m0/s1
InChIKeyZYSJPBUPJOCAMZ-INIZCTEOSA-N
MW508.57 g/mol
LogP3.25
Rot. Bonds4

About 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 92710713) has the molecular formula C23H27F3N6O2S and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID92710713
Molecular FormulaC23H27F3N6O2S
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F3N6O2S/c24-23(25,26)17-5-1-6-18(14-17)29-10-12-30(13-11-29)20(34)16-4-2-8-31(15-16)21-27-28-22(35-21)32-9-3-7-19(32)33/h1,5-6,14,16H,2-4,7-13,15H2/t16-/m0/s1
InChIKeyZYSJPBUPJOCAMZ-INIZCTEOSA-N
XLogP3.25
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 20958127
1-[5-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513361
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 121118531
[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3240265
ethyl 1-[1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 20958117
(3R)-N-[(3-chlorophenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92703757
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 46550511
[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 121070472
[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38104074
[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90604520
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 92710713) is 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is O=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is ZYSJPBUPJOCAMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F3N6O2S/c24-23(25,26)17-5-1-6-18(14-17)29-10-12-30(13-11-29)20(34)16-4-2-8-31(15-16)21-27-28-22(35-21)32-9-3-7-19(32)33/h1,5-6,14,16H,2-4,7-13,15H2/t16-/m0/s1.
What are the key properties of 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 508.57 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 92710713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).