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

C27H25F6N5O3S — CID 87350914

IUPAC[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1csc(N2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25F6N5O3S/c28-26(29,30)18-4-3-5-19(16-18)35-8-10-37(11-9-35)24(40)21-17-42-25(34-21)38-14-12-36(13-15-38)23(39)20-6-1-2-7-22(20)41-27(31,32)33/h1-7,16-17H,8-15H2
InChIKeyYVGHTWIYNFBCBI-UHFFFAOYSA-N
MW613.58 g/mol
LogP4.99
Rot. Bonds5

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

[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 87350914) has the molecular formula C27H25F6N5O3S and a molecular weight of 613.58 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
PubChem CID87350914
Molecular FormulaC27H25F6N5O3S
Molecular Weight613.58 g/mol
Exact Mass613.16
IUPAC Name[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1csc(N2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25F6N5O3S/c28-26(29,30)18-4-3-5-19(16-18)35-8-10-37(11-9-35)24(40)21-17-42-25(34-21)38-14-12-36(13-15-38)23(39)20-6-1-2-7-22(20)41-27(31,32)33/h1-7,16-17H,8-15H2
InChIKeyYVGHTWIYNFBCBI-UHFFFAOYSA-N
XLogP4.99
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67309841
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 174536185
1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
CID 16821081
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 120639500
4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide
CID 11699859
4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 16915165
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid
CID 172783076
[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53161120
[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39723479
2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 23113295
[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
CID 118778045

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone (CID 87350914) is [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone is O=C(c1csc(N2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is YVGHTWIYNFBCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O3S/c28-26(29,30)18-4-3-5-19(16-18)35-8-10-37(11-9-35)24(40)21-17-42-25(34-21)38-14-12-36(13-15-38)23(39)20-6-1-2-7-22(20)41-27(31,32)33/h1-7,16-17H,8-15H2.
What are the key properties of [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 613.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 87350914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).