ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate

C25H30ClF3N2O4 — CID 66813185

IUPACethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OCC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C25H30ClF3N2O4/c1-4-34-19-6-7-20(21(26)15-19)16(3)24(33,25(27,28)29)18-8-11-30-22(14-18)31-12-9-17(10-13-31)23(32)35-5-2/h6-8,11,14-17,33H,4-5,9-10,12-13H2,1-3H3
InChIKeyVFYONYHFOBYCLO-UHFFFAOYSA-N
MW514.97 g/mol
LogP5.47
Rot. Bonds8

About ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 66813185) has the molecular formula C25H30ClF3N2O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID66813185
Molecular FormulaC25H30ClF3N2O4
Molecular Weight514.97 g/mol
Exact Mass514.18
IUPAC Nameethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OCC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C25H30ClF3N2O4/c1-4-34-19-6-7-20(21(26)15-19)16(3)24(33,25(27,28)29)18-8-11-30-22(14-18)31-12-9-17(10-13-31)23(32)35-5-2/h6-8,11,14-17,33H,4-5,9-10,12-13H2,1-3H3
InChIKeyVFYONYHFOBYCLO-UHFFFAOYSA-N
XLogP5.47
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 66813185) is ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OCC)cc3Cl)C(F)(F)F)ccn2)CC1.
What is the InChIKey of ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is VFYONYHFOBYCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O4/c1-4-34-19-6-7-20(21(26)15-19)16(3)24(33,25(27,28)29)18-8-11-30-22(14-18)31-12-9-17(10-13-31)23(32)35-5-2/h6-8,11,14-17,33H,4-5,9-10,12-13H2,1-3H3.
What are the key properties of ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 514.97 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 66813185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).