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

C23H26ClF3N2O4 — CID 66813165

IUPACethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(O)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C23H26ClF3N2O4/c1-3-33-21(31)15-7-10-29(11-8-15)20-12-16(6-9-28-20)22(32,23(25,26)27)14(2)18-5-4-17(30)13-19(18)24/h4-6,9,12-15,30,32H,3,7-8,10-11H2,1-2H3
InChIKeySFZGKAXZJFKCCP-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.77
Rot. Bonds6

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

ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 66813165) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID66813165
Molecular FormulaC23H26ClF3N2O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Nameethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(O)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C23H26ClF3N2O4/c1-3-33-21(31)15-7-10-29(11-8-15)20-12-16(6-9-28-20)22(32,23(25,26)27)14(2)18-5-4-17(30)13-19(18)24/h4-6,9,12-15,30,32H,3,7-8,10-11H2,1-2H3
InChIKeySFZGKAXZJFKCCP-UHFFFAOYSA-N
XLogP4.77
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 66813165) is ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(O)cc3Cl)C(F)(F)F)ccn2)CC1.
What is the InChIKey of ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is SFZGKAXZJFKCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O4/c1-3-33-21(31)15-7-10-29(11-8-15)20-12-16(6-9-28-20)22(32,23(25,26)27)14(2)18-5-4-17(30)13-19(18)24/h4-6,9,12-15,30,32H,3,7-8,10-11H2,1-2H3.
What are the key properties of ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 486.92 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 66813165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).