4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C22H23ClFN3O4 — CID 67404577

IUPAC4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COC(CO)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN3O4/c23-16-9-14-11-25-26-20(14)18(10-16)19(12-28)31-13-22(15-1-3-17(24)4-2-15)5-7-27(8-6-22)21(29)30/h1-4,9-11,19,28H,5-8,12-13H2,(H,25,26)(H,29,30)
InChIKeyAXAMXPMMBPPCSL-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.12
Rot. Bonds6

About 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67404577) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67404577
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COC(CO)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN3O4/c23-16-9-14-11-25-26-20(14)18(10-16)19(12-28)31-13-22(15-1-3-17(24)4-2-15)5-7-27(8-6-22)21(29)30/h1-4,9-11,19,28H,5-8,12-13H2,(H,25,26)(H,29,30)
InChIKeyAXAMXPMMBPPCSL-UHFFFAOYSA-N
XLogP4.12
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67404577) is 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(COC(CO)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is AXAMXPMMBPPCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c23-16-9-14-11-25-26-20(14)18(10-16)19(12-28)31-13-22(15-1-3-17(24)4-2-15)5-7-27(8-6-22)21(29)30/h1-4,9-11,19,28H,5-8,12-13H2,(H,25,26)(H,29,30).
What are the key properties of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67404577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).