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

C21H22ClF3N2O4 — CID 66813257

IUPAC1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(O)cc1Cl)C(O)(c1ccnc(N2CCC(C(=O)O)CC2)c1)C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O4/c1-12(16-3-2-15(28)11-17(16)22)20(31,21(23,24)25)14-4-7-26-18(10-14)27-8-5-13(6-9-27)19(29)30/h2-4,7,10-13,28,31H,5-6,8-9H2,1H3,(H,29,30)
InChIKeyITZACTSWGBYPDX-UHFFFAOYSA-N
MW458.86 g/mol
LogP4.30
Rot. Bonds5

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

1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 66813257) has the molecular formula C21H22ClF3N2O4 and a molecular weight of 458.86 g/mol. Its IUPAC name is 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID66813257
Molecular FormulaC21H22ClF3N2O4
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Name1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(O)cc1Cl)C(O)(c1ccnc(N2CCC(C(=O)O)CC2)c1)C(F)(F)F
InChIInChI=1S/C21H22ClF3N2O4/c1-12(16-3-2-15(28)11-17(16)22)20(31,21(23,24)25)14-4-7-26-18(10-14)27-8-5-13(6-9-27)19(29)30/h2-4,7,10-13,28,31H,5-6,8-9H2,1H3,(H,29,30)
InChIKeyITZACTSWGBYPDX-UHFFFAOYSA-N
XLogP4.30
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 66813257) is 1-[4-[3-(2-chloro-4-hydroxyphenyl)-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-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CC(c1ccc(O)cc1Cl)C(O)(c1ccnc(N2CCC(C(=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]piperidine-4-carboxylic acid?
The InChIKey is ITZACTSWGBYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4/c1-12(16-3-2-15(28)11-17(16)22)20(31,21(23,24)25)14-4-7-26-18(10-14)27-8-5-13(6-9-27)19(29)30/h2-4,7,10-13,28,31H,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]piperidine-4-carboxylic acid?
1-[4-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 458.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 66813257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).