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

C21H22ClF3N2O5 — CID 67023769

IUPAC[1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
SMILESCC(c1ccc(O)cc1Cl)C(O)(c1ccnc(N2CCC(OC(=O)O)CC2)c1)C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O5/c1-12(16-3-2-14(28)11-17(16)22)20(31,21(23,24)25)13-4-7-26-18(10-13)27-8-5-15(6-9-27)32-19(29)30/h2-4,7,10-12,15,28,31H,5-6,8-9H2,1H3,(H,29,30)
InChIKeyIMNLCRWDLAWGCQ-UHFFFAOYSA-N
MW474.86 g/mol
LogP4.66
Rot. Bonds5

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

[1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 67023769) has the molecular formula C21H22ClF3N2O5 and a molecular weight of 474.86 g/mol. Its IUPAC name is [1-[4-[3-(2-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
PubChem CID67023769
Molecular FormulaC21H22ClF3N2O5
Molecular Weight474.86 g/mol
Exact Mass474.12
IUPAC Name[1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
SMILESCC(c1ccc(O)cc1Cl)C(O)(c1ccnc(N2CCC(OC(=O)O)CC2)c1)C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O5/c1-12(16-3-2-14(28)11-17(16)22)20(31,21(23,24)25)13-4-7-26-18(10-13)27-8-5-15(6-9-27)32-19(29)30/h2-4,7,10-12,15,28,31H,5-6,8-9H2,1H3,(H,29,30)
InChIKeyIMNLCRWDLAWGCQ-UHFFFAOYSA-N
XLogP4.66
TPSA103.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(2-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate (CID 67023769) is [1-[4-[3-(2-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate is CC(c1ccc(O)cc1Cl)C(O)(c1ccnc(N2CCC(OC(=O)O)CC2)c1)C(F)(F)F.
What is the InChIKey of [1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is IMNLCRWDLAWGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O5/c1-12(16-3-2-14(28)11-17(16)22)20(31,21(23,24)25)13-4-7-26-18(10-13)27-8-5-15(6-9-27)32-19(29)30/h2-4,7,10-12,15,28,31H,5-6,8-9H2,1H3,(H,29,30).
What are the key properties of [1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate?
[1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 474.86 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 67023769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).