2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid

C29H27F3N4O6S — CID 172783076

IUPAC2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)N2CCC(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)c1
InChIInChI=1S/C29H27F3N4O6S/c30-29(31,32)19-2-1-3-20(15-19)34-10-12-36(13-11-34)26(38)23-16-43-24(33-23)17-6-8-35(9-7-17)25(37)22-14-18(27(39)40)4-5-21(22)28(41)42/h1-5,14-17H,6-13H2,(H,39,40)(H,41,42)
InChIKeyONFYOQISMAUZSL-UHFFFAOYSA-N
MW616.62 g/mol
LogP4.54
Rot. Bonds6

About 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid

2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid (PubChem CID 172783076) has the molecular formula C29H27F3N4O6S and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid
PubChem CID172783076
Molecular FormulaC29H27F3N4O6S
Molecular Weight616.62 g/mol
Exact Mass616.16
IUPAC Name2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)N2CCC(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)c1
InChIInChI=1S/C29H27F3N4O6S/c30-29(31,32)19-2-1-3-20(15-19)34-10-12-36(13-11-34)26(38)23-16-43-24(33-23)17-6-8-35(9-7-17)25(37)22-14-18(27(39)40)4-5-21(22)28(41)42/h1-5,14-17H,6-13H2,(H,39,40)(H,41,42)
InChIKeyONFYOQISMAUZSL-UHFFFAOYSA-N
XLogP4.54
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 174536185
2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 23113295
benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 174522787
(3-methoxyphenyl)-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 67310297
4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile
CID 67309674
[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 67309675
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 3283645
[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67309841
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 16915165
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 120639500
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 87350914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid?
The IUPAC name of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid (CID 172783076) is 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid.
What is the SMILES notation for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid?
The canonical SMILES for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(=O)N2CCC(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)c1.
What is the InChIKey of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid?
The InChIKey is ONFYOQISMAUZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O6S/c30-29(31,32)19-2-1-3-20(15-19)34-10-12-36(13-11-34)26(38)23-16-43-24(33-23)17-6-8-35(9-7-17)25(37)22-14-18(27(39)40)4-5-21(22)28(41)42/h1-5,14-17H,6-13H2,(H,39,40)(H,41,42).
What are the key properties of 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid?
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid has a molecular weight of 616.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid is sourced from PubChem (CID 172783076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).