ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C25H31F3N2O2 — CID 45239477

IUPACethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)Cc2cccc(C)n2)CC1
InChIInChI=1S/C25H31F3N2O2/c1-4-32-23(31)24(17-20-9-5-6-11-22(20)25(26,27)28)12-14-30(15-13-24)19(3)16-21-10-7-8-18(2)29-21/h5-11,19H,4,12-17H2,1-3H3
InChIKeyBUEFEBUWABPCKF-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.23
Rot. Bonds7

About ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 45239477) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID45239477
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Nameethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)Cc2cccc(C)n2)CC1
InChIInChI=1S/C25H31F3N2O2/c1-4-32-23(31)24(17-20-9-5-6-11-22(20)25(26,27)28)12-14-30(15-13-24)19(3)16-21-10-7-8-18(2)29-21/h5-11,19H,4,12-17H2,1-3H3
InChIKeyBUEFEBUWABPCKF-UHFFFAOYSA-N
XLogP5.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 45239477) is ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)Cc2cccc(C)n2)CC1.
What is the InChIKey of ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is BUEFEBUWABPCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-4-32-23(31)24(17-20-9-5-6-11-22(20)25(26,27)28)12-14-30(15-13-24)19(3)16-21-10-7-8-18(2)29-21/h5-11,19H,4,12-17H2,1-3H3.
What are the key properties of ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(6-methyl-2-pyridinyl)propan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 45239477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).