1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C23H26ClF3N2O4 — CID 25254768

IUPAC1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(C(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O4/c1-3-33-17-4-5-18(19(24)13-17)14(2)22(32,23(25,26)27)16-6-9-28-20(12-16)29-10-7-15(8-11-29)21(30)31/h4-6,9,12-15,32H,3,7-8,10-11H2,1-2H3,(H,30,31)
InChIKeyMPPCOFRSXABRFJ-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.99
Rot. Bonds7

About 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 25254768) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID25254768
Molecular FormulaC23H26ClF3N2O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Name1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(C(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O4/c1-3-33-17-4-5-18(19(24)13-17)14(2)22(32,23(25,26)27)16-6-9-28-20(12-16)29-10-7-15(8-11-29)21(30)31/h4-6,9,12-15,32H,3,7-8,10-11H2,1-2H3,(H,30,31)
InChIKeyMPPCOFRSXABRFJ-UHFFFAOYSA-N
XLogP4.99
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 25254768) is 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(C(=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]piperidine-4-carboxylic acid?
The InChIKey is MPPCOFRSXABRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O4/c1-3-33-17-4-5-18(19(24)13-17)14(2)22(32,23(25,26)27)16-6-9-28-20(12-16)29-10-7-15(8-11-29)21(30)31/h4-6,9,12-15,32H,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]piperidine-4-carboxylic acid?
1-[4-[3-(2-chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 486.92 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 25254768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).