[1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate

C23H26ClF3N2O5 — CID 67023790

IUPAC[1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
SMILESCCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(OC(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O5/c1-3-33-17-4-5-18(19(24)13-17)14(2)22(32,23(25,26)27)15-6-9-28-20(12-15)29-10-7-16(8-11-29)34-21(30)31/h4-6,9,12-14,16,32H,3,7-8,10-11H2,1-2H3,(H,30,31)
InChIKeyGRWQGIBKWLYOTE-UHFFFAOYSA-N
MW502.92 g/mol
LogP5.35
Rot. Bonds7

About [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate

[1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 67023790) has the molecular formula C23H26ClF3N2O5 and a molecular weight of 502.92 g/mol. Its IUPAC name is [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
PubChem CID67023790
Molecular FormulaC23H26ClF3N2O5
Molecular Weight502.92 g/mol
Exact Mass502.15
IUPAC Name[1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
SMILESCCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(OC(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O5/c1-3-33-17-4-5-18(19(24)13-17)14(2)22(32,23(25,26)27)15-6-9-28-20(12-15)29-10-7-16(8-11-29)34-21(30)31/h4-6,9,12-14,16,32H,3,7-8,10-11H2,1-2H3,(H,30,31)
InChIKeyGRWQGIBKWLYOTE-UHFFFAOYSA-N
XLogP5.35
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate (CID 67023790) is [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate is CCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(OC(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is GRWQGIBKWLYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O5/c1-3-33-17-4-5-18(19(24)13-17)14(2)22(32,23(25,26)27)15-6-9-28-20(12-15)29-10-7-16(8-11-29)34-21(30)31/h4-6,9,12-14,16,32H,3,7-8,10-11H2,1-2H3,(H,30,31).
What are the key properties of [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
[1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 502.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 67023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).