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

C22H21ClF3N3OS — CID 71780646

IUPAC[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H20F3N3OS.ClH/c23-22(24,25)18-8-4-7-17(13-18)21(29)28-11-9-27(10-12-28)14-19-15-30-20(26-19)16-5-2-1-3-6-16;/h1-8,13,15H,9-12,14H2;1H
InChIKeyICWIICKVNPLDBU-UHFFFAOYSA-N
MW467.94 g/mol
LogP5.21
Rot. Bonds4

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

[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 71780646) has the molecular formula C22H21ClF3N3OS and a molecular weight of 467.94 g/mol. Its IUPAC name is [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID71780646
Molecular FormulaC22H21ClF3N3OS
Molecular Weight467.94 g/mol
Exact Mass467.10
IUPAC Name[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H20F3N3OS.ClH/c23-22(24,25)18-8-4-7-17(13-18)21(29)28-11-9-27(10-12-28)14-19-15-30-20(26-19)16-5-2-1-3-6-16;/h1-8,13,15H,9-12,14H2;1H
InChIKeyICWIICKVNPLDBU-UHFFFAOYSA-N
XLogP5.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(dimethylamino)phenyl]-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30086319
(2-phenyl-1,3-thiazol-4-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 18115382
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 30463979
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24608918
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
furan-2-yl-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 37376323
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90571422
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
(3-methylthiophen-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30214352

Frequently Asked Questions

What is the IUPAC name of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 71780646) is [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is ICWIICKVNPLDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3OS.ClH/c23-22(24,25)18-8-4-7-17(13-18)21(29)28-11-9-27(10-12-28)14-19-15-30-20(26-19)16-5-2-1-3-6-16;/h1-8,13,15H,9-12,14H2;1H.
What are the key properties of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 467.94 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 71780646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).