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

C22H24ClF3N2O4 — CID 25254767

IUPAC1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(C(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H24ClF3N2O4/c1-13(17-4-3-16(32-2)12-18(17)23)21(31,22(24,25)26)15-5-8-27-19(11-15)28-9-6-14(7-10-28)20(29)30/h3-5,8,11-14,31H,6-7,9-10H2,1-2H3,(H,29,30)
InChIKeyTXVYXILMOGHCQP-UHFFFAOYSA-N
MW472.89 g/mol
LogP4.60
Rot. Bonds6

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

1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 25254767) has the molecular formula C22H24ClF3N2O4 and a molecular weight of 472.89 g/mol. Its IUPAC name is 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID25254767
Molecular FormulaC22H24ClF3N2O4
Molecular Weight472.89 g/mol
Exact Mass472.14
IUPAC Name1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(C)C(O)(c2ccnc(N3CCC(C(=O)O)CC3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H24ClF3N2O4/c1-13(17-4-3-16(32-2)12-18(17)23)21(31,22(24,25)26)15-5-8-27-19(11-15)28-9-6-14(7-10-28)20(29)30/h3-5,8,11-14,31H,6-7,9-10H2,1-2H3,(H,29,30)
InChIKeyTXVYXILMOGHCQP-UHFFFAOYSA-N
XLogP4.60
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 54.60
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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 25254767) is 1-[4-[3-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid is COc1ccc(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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is TXVYXILMOGHCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O4/c1-13(17-4-3-16(32-2)12-18(17)23)21(31,22(24,25)26)15-5-8-27-19(11-15)28-9-6-14(7-10-28)20(29)30/h3-5,8,11-14,31H,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]piperidine-4-carboxylic acid?
1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 472.89 g/mol, XLogP of 4.60, 6 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-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25254767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).