[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C22H23F4N3O3 — CID 30558904

IUPAC[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23F4N3O3/c1-14(15-2-5-18(23)6-3-15)28-20(30)13-32-21(31)16-8-10-29(11-9-16)19-7-4-17(12-27-19)22(24,25)26/h2-7,12,14,16H,8-11,13H2,1H3,(H,28,30)/t14-/m0/s1
InChIKeyLABIRDWSKIIQEF-AWEZNQCLSA-N
MW453.44 g/mol
LogP3.88
Rot. Bonds6

About [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 30558904) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID30558904
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23F4N3O3/c1-14(15-2-5-18(23)6-3-15)28-20(30)13-32-21(31)16-8-10-29(11-9-16)19-7-4-17(12-27-19)22(24,25)26/h2-7,12,14,16H,8-11,13H2,1H3,(H,28,30)/t14-/m0/s1
InChIKeyLABIRDWSKIIQEF-AWEZNQCLSA-N
XLogP3.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9114571
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 26313473
N-(5-methylhexan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 43031278
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 126453274
[1-(benzhydrylamino)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 45352800
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9119461
N-[(2R)-2-pyrrolidin-1-ylpropyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 92612338
phenyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2822230
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9227761

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 30558904) is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is C[C@H](NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is LABIRDWSKIIQEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-14(15-2-5-18(23)6-3-15)28-20(30)13-32-21(31)16-8-10-29(11-9-16)19-7-4-17(12-27-19)22(24,25)26/h2-7,12,14,16H,8-11,13H2,1H3,(H,28,30)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 453.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 30558904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).