[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C22H23F3N2O3 — CID 9119461

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-14-3-5-16(6-4-14)20(28)15(2)30-21(29)17-9-11-27(12-10-17)19-8-7-18(13-26-19)22(23,24)25/h3-8,13,15,17H,9-12H2,1-2H3/t15-/m0/s1
InChIKeyBQPIRGKCGBLNPY-HNNXBMFYSA-N
MW420.43 g/mol
LogP4.44
Rot. Bonds5

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 9119461) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID9119461
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-14-3-5-16(6-4-14)20(28)15(2)30-21(29)17-9-11-27(12-10-17)19-8-7-18(13-26-19)22(23,24)25/h3-8,13,15,17H,9-12H2,1-2H3/t15-/m0/s1
InChIKeyBQPIRGKCGBLNPY-HNNXBMFYSA-N
XLogP4.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzhydrylamino)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 45352800
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 98869647
phenyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2822230
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 30558904
N-(5-methylhexan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 43031278
N-[(2R)-2-pyrrolidin-1-ylpropyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 92612338
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
2-methyl-1-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]propan-1-one
CID 155710623
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9114571

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 9119461) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is Cc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is BQPIRGKCGBLNPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-14-3-5-16(6-4-14)20(28)15(2)30-21(29)17-9-11-27(12-10-17)19-8-7-18(13-26-19)22(23,24)25/h3-8,13,15,17H,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 9119461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).