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

C24H28ClF3N2O5 — CID 67023797

IUPAC[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H28ClF3N2O5/c1-4-34-22(31)35-17-8-11-30(12-9-17)21-13-16(7-10-29-21)23(32,24(26,27)28)15(2)19-6-5-18(33-3)14-20(19)25/h5-7,10,13-15,17,32H,4,8-9,11-12H2,1-3H3
InChIKeyARFRGJZHZVDHHK-UHFFFAOYSA-N
MW516.94 g/mol
LogP5.44
Rot. Bonds7

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

[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] ethyl carbonate (PubChem CID 67023797) has the molecular formula C24H28ClF3N2O5 and a molecular weight of 516.94 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] ethyl 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] ethyl carbonate
PubChem CID67023797
Molecular FormulaC24H28ClF3N2O5
Molecular Weight516.94 g/mol
Exact Mass516.16
IUPAC Name[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H28ClF3N2O5/c1-4-34-22(31)35-17-8-11-30(12-9-17)21-13-16(7-10-29-21)23(32,24(26,27)28)15(2)19-6-5-18(33-3)14-20(19)25/h5-7,10,13-15,17,32H,4,8-9,11-12H2,1-3H3
InChIKeyARFRGJZHZVDHHK-UHFFFAOYSA-N
XLogP5.44
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-chlorophenyl)-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
CID 17964783
4'-[2-(2-Chloro-4-methoxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 25254609
1-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 25254767
1-[4-[3-(2-Chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 25254768
3-(2-Chloro-4-methoxy-phenyl)-1,1,1-trifluoro-2-pyridin-4-yl-butan-2-ol
CID 57421250
2-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-pyrimidine-5-carboxylic acid methyl ester
CID 59508640
2-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-pyrimidine-5-carboxylic acid
CID 59508756
4'-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 66813165
4'-[2-(2-chloro-4-ethoxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 66813185
1-[4-[3-(2-Chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 66813257
[1-[4-[3-(2-Chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
CID 67023769
[1-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
CID 67023774

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] ethyl 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] ethyl carbonate (CID 67023797) is [1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] ethyl 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] ethyl 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] ethyl carbonate is CCOC(=O)OC1CCN(c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1.
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] ethyl carbonate?
The InChIKey is ARFRGJZHZVDHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2O5/c1-4-34-22(31)35-17-8-11-30(12-9-17)21-13-16(7-10-29-21)23(32,24(26,27)28)15(2)19-6-5-18(33-3)14-20(19)25/h5-7,10,13-15,17,32H,4,8-9,11-12H2,1-3H3.
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] ethyl carbonate?
[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] ethyl carbonate has a molecular weight of 516.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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] ethyl carbonate is sourced from PubChem (CID 67023797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).