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

C20H20F4N2O2 — CID 39959223

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-13(14-2-5-17(21)6-3-14)28-19(27)15-8-10-26(11-9-15)18-7-4-16(12-25-18)20(22,23)24/h2-7,12-13,15H,8-11H2,1H3/t13-/m0/s1
InChIKeyMJQPCJHHQJVNNH-ZDUSSCGKSA-N
MW396.38 g/mol
LogP4.76
Rot. Bonds4

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

[(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 39959223) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID39959223
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-13(14-2-5-17(21)6-3-14)28-19(27)15-8-10-26(11-9-15)18-7-4-16(12-25-18)20(22,23)24/h2-7,12-13,15H,8-11H2,1H3/t13-/m0/s1
InChIKeyMJQPCJHHQJVNNH-ZDUSSCGKSA-N
XLogP4.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Azaperol
CID 3080589
(S)-1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-yl)-butan-1-ol
CID 44350942
1-[2-[bis(4-Fluorophenyl)methoxy]ethyl]-4-(pyridinyl)-piperazine
CID 4913097
Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
(1-Oxo-1-phenylpropan-2-yl) 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285159
(R)-1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-yl)-butan-1-ol
CID 44350991
2-(4-Fluoro-phenyl)-5-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentanoic acid methyl ester
CID 15729914
[1-Phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propyl] carbamate
CID 67280947
[1-Phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)butyl] carbamate
CID 67281606
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554645
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 39959223) is [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is MJQPCJHHQJVNNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F4N2O2/c1-13(14-2-5-17(21)6-3-14)28-19(27)15-8-10-26(11-9-15)18-7-4-16(12-25-18)20(22,23)24/h2-7,12-13,15H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 396.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 39959223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).