ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate

C16H17F3N2O3 — CID 155926288

IUPACethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1O
InChIInChI=1S/C16H17F3N2O3/c1-2-24-15(23)12-5-6-21(9-14(12)22)11-4-3-10(8-20)13(7-11)16(17,18)19/h3-4,7,12,14,22H,2,5-6,9H2,1H3
InChIKeyBXVDAXOLIKDWQR-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.33
Rot. Bonds3

About ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate

ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate (PubChem CID 155926288) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
PubChem CID155926288
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Nameethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1O
InChIInChI=1S/C16H17F3N2O3/c1-2-24-15(23)12-5-6-21(9-14(12)22)11-4-3-10(8-20)13(7-11)16(17,18)19/h3-4,7,12,14,22H,2,5-6,9H2,1H3
InChIKeyBXVDAXOLIKDWQR-UHFFFAOYSA-N
XLogP2.33
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354731
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 59410086
4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
CID 115315825
ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
CID 162681755
tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 161218067
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate (CID 155926288) is ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1O.
What is the InChIKey of ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate?
The InChIKey is BXVDAXOLIKDWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-2-24-15(23)12-5-6-21(9-14(12)22)11-4-3-10(8-20)13(7-11)16(17,18)19/h3-4,7,12,14,22H,2,5-6,9H2,1H3.
What are the key properties of ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate?
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate has a molecular weight of 342.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate is sourced from PubChem (CID 155926288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).