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

C24H28ClF3N2O4 — CID 25254609

IUPACethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H28ClF3N2O4/c1-4-34-22(31)16-8-11-30(12-9-16)21-13-17(7-10-29-21)23(32,24(26,27)28)15(2)19-6-5-18(33-3)14-20(19)25/h5-7,10,13-16,32H,4,8-9,11-12H2,1-3H3
InChIKeyCUAKFSLWHYRZOW-UHFFFAOYSA-N
MW500.95 g/mol
LogP5.08
Rot. Bonds7

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

ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 25254609) has the molecular formula C24H28ClF3N2O4 and a molecular weight of 500.95 g/mol. Its IUPAC name is ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID25254609
Molecular FormulaC24H28ClF3N2O4
Molecular Weight500.95 g/mol
Exact Mass500.17
IUPAC Nameethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H28ClF3N2O4/c1-4-34-22(31)16-8-11-30(12-9-16)21-13-17(7-10-29-21)23(32,24(26,27)28)15(2)19-6-5-18(33-3)14-20(19)25/h5-7,10,13-16,32H,4,8-9,11-12H2,1-3H3
InChIKeyCUAKFSLWHYRZOW-UHFFFAOYSA-N
XLogP5.08
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 55.08
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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 25254609) is ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1.
What is the InChIKey of ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is CUAKFSLWHYRZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2O4/c1-4-34-22(31)16-8-11-30(12-9-16)21-13-17(7-10-29-21)23(32,24(26,27)28)15(2)19-6-5-18(33-3)14-20(19)25/h5-7,10,13-16,32H,4,8-9,11-12H2,1-3H3.
What are the key properties of ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 500.95 g/mol, XLogP of 5.08, 7 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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 25254609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).