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

C22H24ClF3N2O5 — CID 67023774

IUPAC[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
SMILESCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(OC(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H24ClF3N2O5/c1-13(17-4-3-16(32-2)12-18(17)23)21(31,22(24,25)26)14-5-8-27-19(11-14)28-9-6-15(7-10-28)33-20(29)30/h3-5,8,11-13,15,31H,6-7,9-10H2,1-2H3,(H,29,30)
InChIKeyKGJINFXHKHWPAG-UHFFFAOYSA-N
MW488.89 g/mol
LogP4.96
Rot. Bonds6

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

[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 67023774) has the molecular formula C22H24ClF3N2O5 and a molecular weight of 488.89 g/mol. Its IUPAC name is [1-[4-[3-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
PubChem CID67023774
Molecular FormulaC22H24ClF3N2O5
Molecular Weight488.89 g/mol
Exact Mass488.13
IUPAC Name[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
SMILESCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(OC(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H24ClF3N2O5/c1-13(17-4-3-16(32-2)12-18(17)23)21(31,22(24,25)26)14-5-8-27-19(11-14)28-9-6-15(7-10-28)33-20(29)30/h3-5,8,11-13,15,31H,6-7,9-10H2,1-2H3,(H,29,30)
InChIKeyKGJINFXHKHWPAG-UHFFFAOYSA-N
XLogP4.96
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 54.96
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-methoxyphenyl)-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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate (CID 67023774) is [1-[4-[3-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate is COc1ccc(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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is KGJINFXHKHWPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O5/c1-13(17-4-3-16(32-2)12-18(17)23)21(31,22(24,25)26)14-5-8-27-19(11-14)28-9-6-15(7-10-28)33-20(29)30/h3-5,8,11-13,15,31H,6-7,9-10H2,1-2H3,(H,29,30).
What are the key properties of [1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 488.89 g/mol, XLogP of 4.96, 6 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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 67023774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).