ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate

C22H32F3NO2 — CID 167106709

IUPACethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)CC(C)(CC)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H32F3NO2/c1-5-21(4,18-7-9-19(10-8-18)22(23,24)25)15-16(3)26-13-11-17(12-14-26)20(27)28-6-2/h7-10,16-17H,5-6,11-15H2,1-4H3
InChIKeyXPKZTUSEJHSOTQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.43
Rot. Bonds7

About ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate

ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate (PubChem CID 167106709) has the molecular formula C22H32F3NO2 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate
PubChem CID167106709
Molecular FormulaC22H32F3NO2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Nameethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)CC(C)(CC)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H32F3NO2/c1-5-21(4,18-7-9-19(10-8-18)22(23,24)25)15-16(3)26-13-11-17(12-14-26)20(27)28-6-2/h7-10,16-17H,5-6,11-15H2,1-4H3
InChIKeyXPKZTUSEJHSOTQ-UHFFFAOYSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine
CID 165134929
ethyl 1-butan-2-ylpiperidine-4-carboxylate
CID 62027270
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8772806
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 1-[N-ethyl-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154859

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate (CID 167106709) is ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(C)CC(C)(CC)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate?
The InChIKey is XPKZTUSEJHSOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO2/c1-5-21(4,18-7-9-19(10-8-18)22(23,24)25)15-16(3)26-13-11-17(12-14-26)20(27)28-6-2/h7-10,16-17H,5-6,11-15H2,1-4H3.
What are the key properties of ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 167106709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).