2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

C35H44F6N4O8S — CID 23648658

IUPAC2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4cc(C)c(CC(=O)O)n4)CC3)cs2)cc1C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H42N4O4S.2C2HF3O2/c1-19-16-35(33-24(19)15-27(37)38)17-26(36)34-11-9-20(10-12-34)25-18-40-29(32-25)21-13-22(30(2,3)4)28(39-8)23(14-21)31(5,6)7;2*3-2(4,5)1(6)7/h13-14,16,18,20H,9-12,15,17H2,1-8H3,(H,37,38);2*(H,6,7)
InChIKeyFVLCFHSDFLJFAG-UHFFFAOYSA-N
MW794.81 g/mol
LogP7.22
Rot. Bonds7

About 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 23648658) has the molecular formula C35H44F6N4O8S and a molecular weight of 794.81 g/mol. Its IUPAC name is 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID23648658
Molecular FormulaC35H44F6N4O8S
Molecular Weight794.81 g/mol
Exact Mass794.28
IUPAC Name2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4cc(C)c(CC(=O)O)n4)CC3)cs2)cc1C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H42N4O4S.2C2HF3O2/c1-19-16-35(33-24(19)15-27(37)38)17-26(36)34-11-9-20(10-12-34)25-18-40-29(32-25)21-13-22(30(2,3)4)28(39-8)23(14-21)31(5,6)7;2*3-2(4,5)1(6)7/h13-14,16,18,20H,9-12,15,17H2,1-8H3,(H,37,38);2*(H,6,7)
InChIKeyFVLCFHSDFLJFAG-UHFFFAOYSA-N
XLogP7.22
TPSA172.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(4-chloro-2,5-dimethylimidazol-1-yl)-1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 23648714
1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone
CID 23648771
ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate
CID 68699172
1-[4-[4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone
CID 143478143
1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(4-methoxyimidazol-1-yl)ethanone
CID 59571621
2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde
CID 143478129
potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
CID 23672362
1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-imidazo[4,5-c]pyridin-1-ylethanone
CID 135616773
1-[2-[4-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-3-ethylimidazol-2-one
CID 23649019
1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid
CID 143532714
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate
CID 158266449
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 3-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]propanoate
CID 158750047

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 23648658) is 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4cc(C)c(CC(=O)O)n4)CC3)cs2)cc1C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVLCFHSDFLJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4S.2C2HF3O2/c1-19-16-35(33-24(19)15-27(37)38)17-26(36)34-11-9-20(10-12-34)25-18-40-29(32-25)21-13-22(30(2,3)4)28(39-8)23(14-21)31(5,6)7;2*3-2(4,5)1(6)7/h13-14,16,18,20H,9-12,15,17H2,1-8H3,(H,37,38);2*(H,6,7).
What are the key properties of 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 794.81 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpyrazol-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 23648658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).