4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one

C26H25Cl3F3N3O2S — CID 90646280

IUPAC4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one
SMILESCCc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(C(C)C)C(=O)C1
InChIInChI=1S/C26H25Cl3F3N3O2S/c1-4-15-9-16(5-6-18(15)24(37)34-7-8-35(14(2)3)22(36)13-34)21-12-25(38-33-21,26(30,31)32)17-10-19(27)23(29)20(28)11-17/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3
InChIKeyVPSAGCUHBOBPGY-UHFFFAOYSA-N
MW606.93 g/mol
LogP7.20
Rot. Bonds5

About 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one

4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one (PubChem CID 90646280) has the molecular formula C26H25Cl3F3N3O2S and a molecular weight of 606.93 g/mol. Its IUPAC name is 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one
PubChem CID90646280
Molecular FormulaC26H25Cl3F3N3O2S
Molecular Weight606.93 g/mol
Exact Mass605.07
IUPAC Name4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one
SMILESCCc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(C(C)C)C(=O)C1
InChIInChI=1S/C26H25Cl3F3N3O2S/c1-4-15-9-16(5-6-18(15)24(37)34-7-8-35(14(2)3)22(36)13-34)21-12-25(38-33-21,26(30,31)32)17-10-19(27)23(29)20(28)11-17/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3
InChIKeyVPSAGCUHBOBPGY-UHFFFAOYSA-N
XLogP7.20
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one (CID 90646280) is 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one is CCc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(C(C)C)C(=O)C1.
What is the InChIKey of 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one?
The InChIKey is VPSAGCUHBOBPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3F3N3O2S/c1-4-15-9-16(5-6-18(15)24(37)34-7-8-35(14(2)3)22(36)13-34)21-12-25(38-33-21,26(30,31)32)17-10-19(27)23(29)20(28)11-17/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3.
What are the key properties of 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one?
4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one has a molecular weight of 606.93 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzoyl]-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 90646280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).