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

C22H22ClF2N3O3 — CID 67404697

IUPAC4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COC(CF)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClF2N3O3/c23-16-9-14-12-26-27-20(14)18(10-16)19(11-24)31-13-22(15-1-3-17(25)4-2-15)5-7-28(8-6-22)21(29)30/h1-4,9-10,12,19H,5-8,11,13H2,(H,26,27)(H,29,30)
InChIKeyMQEOTPLAHXVKNP-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.09
Rot. Bonds6

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

4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67404697) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67404697
Molecular FormulaC22H22ClF2N3O3
Molecular Weight449.89 g/mol
Exact Mass449.13
IUPAC Name4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COC(CF)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClF2N3O3/c23-16-9-14-12-26-27-20(14)18(10-16)19(11-24)31-13-22(15-1-3-17(25)4-2-15)5-7-28(8-6-22)21(29)30/h1-4,9-10,12,19H,5-8,11,13H2,(H,26,27)(H,29,30)
InChIKeyMQEOTPLAHXVKNP-UHFFFAOYSA-N
XLogP5.09
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.09
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)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67404697) is 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(COC(CF)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is MQEOTPLAHXVKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c23-16-9-14-12-26-27-20(14)18(10-16)19(11-24)31-13-22(15-1-3-17(25)4-2-15)5-7-28(8-6-22)21(29)30/h1-4,9-10,12,19H,5-8,11,13H2,(H,26,27)(H,29,30).
What are the key properties of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 449.89 g/mol, XLogP of 5.09, 6 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)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67404697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).