tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate

C20H25F3N2O2 — CID 155344135

IUPACtert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25F3N2O2/c1-14(15-5-7-16(8-6-15)20(21,22)23)19(13-24)9-11-25(12-10-19)17(26)27-18(2,3)4/h5-8,14H,9-12H2,1-4H3
InChIKeyWCOCZZPTTZUBAO-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 155344135) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
PubChem CID155344135
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25F3N2O2/c1-14(15-5-7-16(8-6-15)20(21,22)23)19(13-24)9-11-25(12-10-19)17(26)27-18(2,3)4/h5-8,14H,9-12H2,1-4H3
InChIKeyWCOCZZPTTZUBAO-UHFFFAOYSA-N
XLogP5.35
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 3-[2-amino-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]-3-cyanopyrrolidine-1-carboxylate
CID 155168200
1-formyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile
CID 155731325
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636
tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate
CID 11752884
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
CID 171092998
tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate (CID 155344135) is tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate is CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The InChIKey is WCOCZZPTTZUBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-14(15-5-7-16(8-6-15)20(21,22)23)19(13-24)9-11-25(12-10-19)17(26)27-18(2,3)4/h5-8,14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).