4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

C20H22F3N3O2S — CID 139013127

IUPAC4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCc1sc(CC(=O)N2CCNC(=O)C2c2ccccc2C(F)(F)F)nc1C(C)C
InChIInChI=1S/C20H22F3N3O2S/c1-11(2)17-12(3)29-15(25-17)10-16(27)26-9-8-24-19(28)18(26)13-6-4-5-7-14(13)20(21,22)23/h4-7,11,18H,8-10H2,1-3H3,(H,24,28)
InChIKeySHPKXJGISOEDQB-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.84
Rot. Bonds4

About 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one

4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one (PubChem CID 139013127) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
PubChem CID139013127
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
SMILESCc1sc(CC(=O)N2CCNC(=O)C2c2ccccc2C(F)(F)F)nc1C(C)C
InChIInChI=1S/C20H22F3N3O2S/c1-11(2)17-12(3)29-15(25-17)10-16(27)26-9-8-24-19(28)18(26)13-6-4-5-7-14(13)20(21,22)23/h4-7,11,18H,8-10H2,1-3H3,(H,24,28)
InChIKeySHPKXJGISOEDQB-UHFFFAOYSA-N
XLogP3.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
The IUPAC name of 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one (CID 139013127) is 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
The canonical SMILES for 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one is Cc1sc(CC(=O)N2CCNC(=O)C2c2ccccc2C(F)(F)F)nc1C(C)C.
What is the InChIKey of 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
The InChIKey is SHPKXJGISOEDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-11(2)17-12(3)29-15(25-17)10-16(27)26-9-8-24-19(28)18(26)13-6-4-5-7-14(13)20(21,22)23/h4-7,11,18H,8-10H2,1-3H3,(H,24,28).
What are the key properties of 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one?
4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one has a molecular weight of 425.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 139013127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).