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

C24H26ClFN4O4 — CID 67403492

IUPAC4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C)C(=O)C(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C24H26ClFN4O4/c1-29(2)22(31)21(19-12-17(25)11-15-13-27-28-20(15)19)34-14-24(16-3-5-18(26)6-4-16)7-9-30(10-8-24)23(32)33/h3-6,11-13,21H,7-10,14H2,1-2H3,(H,27,28)(H,32,33)
InChIKeySIORUZKLWZOQIE-UHFFFAOYSA-N
MW488.95 g/mol
LogP4.21
Rot. Bonds6

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

4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67403492) has the molecular formula C24H26ClFN4O4 and a molecular weight of 488.95 g/mol. Its IUPAC name is 4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67403492
Molecular FormulaC24H26ClFN4O4
Molecular Weight488.95 g/mol
Exact Mass488.16
IUPAC Name4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C)C(=O)C(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C24H26ClFN4O4/c1-29(2)22(31)21(19-12-17(25)11-15-13-27-28-20(15)19)34-14-24(16-3-5-18(26)6-4-16)7-9-30(10-8-24)23(32)33/h3-6,11-13,21H,7-10,14H2,1-2H3,(H,27,28)(H,32,33)
InChIKeySIORUZKLWZOQIE-UHFFFAOYSA-N
XLogP4.21
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
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-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67403492) is 4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is CN(C)C(=O)C(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)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is SIORUZKLWZOQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O4/c1-29(2)22(31)21(19-12-17(25)11-15-13-27-28-20(15)19)34-14-24(16-3-5-18(26)6-4-16)7-9-30(10-8-24)23(32)33/h3-6,11-13,21H,7-10,14H2,1-2H3,(H,27,28)(H,32,33).
What are the key properties of 4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 488.95 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 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-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67403492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).