ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate

C21H20F3N3O2 — CID 58873381

IUPACethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2C#N)CC1
InChIInChI=1S/C21H20F3N3O2/c1-2-29-19(28)20(16-6-4-3-5-7-16)10-12-27(13-11-20)18-15(14-25)8-9-17(26-18)21(22,23)24/h3-9H,2,10-13H2,1H3
InChIKeyQVFRSNCKXVPFPB-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.07
Rot. Bonds4

About ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 58873381) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate
PubChem CID58873381
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Nameethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2C#N)CC1
InChIInChI=1S/C21H20F3N3O2/c1-2-29-19(28)20(16-6-4-3-5-7-16)10-12-27(13-11-20)18-15(14-25)8-9-17(26-18)21(22,23)24/h3-9H,2,10-13H2,1H3
InChIKeyQVFRSNCKXVPFPB-UHFFFAOYSA-N
XLogP4.07
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate (CID 58873381) is ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2C#N)CC1.
What is the InChIKey of ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is QVFRSNCKXVPFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-2-29-19(28)20(16-6-4-3-5-7-16)10-12-27(13-11-20)18-15(14-25)8-9-17(26-18)21(22,23)24/h3-9H,2,10-13H2,1H3.
What are the key properties of ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 58873381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).