[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone

C26H25F6N5OS — CID 87350825

IUPAC[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H25F6N5OS/c27-25(28,29)18-4-6-20(7-5-18)34-10-14-37(15-11-34)24-33-22(17-39-24)23(38)36-12-8-35(9-13-36)21-3-1-2-19(16-21)26(30,31)32/h1-7,16-17H,8-15H2
InChIKeyHZIGLJVAZSCJKT-UHFFFAOYSA-N
MW569.58 g/mol
LogP5.47
Rot. Bonds4

About [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone

[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 87350825) has the molecular formula C26H25F6N5OS and a molecular weight of 569.58 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID87350825
Molecular FormulaC26H25F6N5OS
Molecular Weight569.58 g/mol
Exact Mass569.17
IUPAC Name[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H25F6N5OS/c27-25(28,29)18-4-6-20(7-5-18)34-10-14-37(15-11-34)24-33-22(17-39-24)23(38)36-12-8-35(9-13-36)21-3-1-2-19(16-21)26(30,31)32/h1-7,16-17H,8-15H2
InChIKeyHZIGLJVAZSCJKT-UHFFFAOYSA-N
XLogP5.47
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone (CID 87350825) is [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is HZIGLJVAZSCJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N5OS/c27-25(28,29)18-4-6-20(7-5-18)34-10-14-37(15-11-34)24-33-22(17-39-24)23(38)36-12-8-35(9-13-36)21-3-1-2-19(16-21)26(30,31)32/h1-7,16-17H,8-15H2.
What are the key properties of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone?
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 569.58 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 87350825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).