[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate

C27H30F4N4O2S — CID 166704360

IUPAC[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)[C@@H](C)CN1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F4N4O2S/c1-17-15-35(26(36)37-22-9-11-33(12-10-22)16-19-3-6-21(28)7-4-19)18(2)14-34(17)25-32-23-8-5-20(27(29,30)31)13-24(23)38-25/h3-8,13,17-18,22H,9-12,14-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyHJCMUMJLMDMXIW-ZWKOTPCHSA-N
MW550.62 g/mol
LogP6.15
Rot. Bonds4

About [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate

[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate (PubChem CID 166704360) has the molecular formula C27H30F4N4O2S and a molecular weight of 550.62 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate
PubChem CID166704360
Molecular FormulaC27H30F4N4O2S
Molecular Weight550.62 g/mol
Exact Mass550.20
IUPAC Name[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)[C@@H](C)CN1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F4N4O2S/c1-17-15-35(26(36)37-22-9-11-33(12-10-22)16-19-3-6-21(28)7-4-19)18(2)14-34(17)25-32-23-8-5-20(27(29,30)31)13-24(23)38-25/h3-8,13,17-18,22H,9-12,14-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyHJCMUMJLMDMXIW-ZWKOTPCHSA-N
XLogP6.15
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
CID 166704423
2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 71083452
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
CID 149432438
1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
CID 133498164
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)acetate
CID 90606614
(2R,5S)-N-(1-benzylpiperidin-4-yl)-4-(6-fluoroquinoxalin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704745
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
6-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75615105
(4-benzylpiperazin-1-yl)-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90610151
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate (CID 166704360) is [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)[C@@H](C)CN1C(=O)OC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is HJCMUMJLMDMXIW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H30F4N4O2S/c1-17-15-35(26(36)37-22-9-11-33(12-10-22)16-19-3-6-21(28)7-4-19)18(2)14-34(17)25-32-23-8-5-20(27(29,30)31)13-24(23)38-25/h3-8,13,17-18,22H,9-12,14-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate?
[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166704360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).