ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate

C18H21F3N2O2 — CID 67142702

IUPACethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(Cc2ccc(C#N)cc2)C(F)(F)F)CC1
InChIInChI=1S/C18H21F3N2O2/c1-2-25-17(24)15-7-9-23(10-8-15)16(18(19,20)21)11-13-3-5-14(12-22)6-4-13/h3-6,15-16H,2,7-11H2,1H3
InChIKeyASDNRIHAYPAUNX-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.31
Rot. Bonds5

About ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate

ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate (PubChem CID 67142702) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate
PubChem CID67142702
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Nameethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(Cc2ccc(C#N)cc2)C(F)(F)F)CC1
InChIInChI=1S/C18H21F3N2O2/c1-2-25-17(24)15-7-9-23(10-8-15)16(18(19,20)21)11-13-3-5-14(12-22)6-4-13/h3-6,15-16H,2,7-11H2,1H3
InChIKeyASDNRIHAYPAUNX-UHFFFAOYSA-N
XLogP3.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
CID 176726308
ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate
CID 102350530
ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 84756740
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate
CID 67912698
ethyl 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-4-carboxylate
CID 23960975
(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29321290
ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 84756737
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate (CID 67142702) is ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(Cc2ccc(C#N)cc2)C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate?
The InChIKey is ASDNRIHAYPAUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-2-25-17(24)15-7-9-23(10-8-15)16(18(19,20)21)11-13-3-5-14(12-22)6-4-13/h3-6,15-16H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67142702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).