4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C22H23ClFN3O3 — CID 67405140

IUPAC4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C22H23ClFN3O3/c1-14(19-11-17(23)10-15-12-25-26-20(15)19)30-13-22(16-2-4-18(24)5-3-16)6-8-27(9-7-22)21(28)29/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,26)(H,28,29)
InChIKeyANHFYDWOEFXPOI-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.14
Rot. Bonds5

About 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67405140) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67405140
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C22H23ClFN3O3/c1-14(19-11-17(23)10-15-12-25-26-20(15)19)30-13-22(16-2-4-18(24)5-3-16)6-8-27(9-7-22)21(28)29/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,26)(H,28,29)
InChIKeyANHFYDWOEFXPOI-UHFFFAOYSA-N
XLogP5.14
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67405140) is 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is ANHFYDWOEFXPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-14(19-11-17(23)10-15-12-25-26-20(15)19)30-13-22(16-2-4-18(24)5-3-16)6-8-27(9-7-22)21(28)29/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 431.90 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67405140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).