1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid

C22H21FN2O4 — CID 69335275

IUPAC1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid
SMILESNC(=O)N1CCC(C2(C(=O)O)CC(=O)c3ccc(F)cc32)C(c2ccccc2)C1
InChIInChI=1S/C22H21FN2O4/c23-14-6-7-15-18(10-14)22(20(27)28,11-19(15)26)17-8-9-25(21(24)29)12-16(17)13-4-2-1-3-5-13/h1-7,10,16-17H,8-9,11-12H2,(H2,24,29)(H,27,28)
InChIKeyHHXGDBFQJBRBSI-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.92
Rot. Bonds3

About 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid

1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid (PubChem CID 69335275) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid
PubChem CID69335275
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid
SMILESNC(=O)N1CCC(C2(C(=O)O)CC(=O)c3ccc(F)cc32)C(c2ccccc2)C1
InChIInChI=1S/C22H21FN2O4/c23-14-6-7-15-18(10-14)22(20(27)28,11-19(15)26)17-8-9-25(21(24)29)12-16(17)13-4-2-1-3-5-13/h1-7,10,16-17H,8-9,11-12H2,(H2,24,29)(H,27,28)
InChIKeyHHXGDBFQJBRBSI-UHFFFAOYSA-N
XLogP2.92
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid?
The IUPAC name of 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid (CID 69335275) is 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid.
What is the SMILES notation for 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid?
The canonical SMILES for 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid is NC(=O)N1CCC(C2(C(=O)O)CC(=O)c3ccc(F)cc32)C(c2ccccc2)C1.
What is the InChIKey of 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid?
The InChIKey is HHXGDBFQJBRBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-14-6-7-15-18(10-14)22(20(27)28,11-19(15)26)17-8-9-25(21(24)29)12-16(17)13-4-2-1-3-5-13/h1-7,10,16-17H,8-9,11-12H2,(H2,24,29)(H,27,28).
What are the key properties of 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid?
1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamoyl-3-phenylpiperidin-4-yl)-6-fluoro-3-oxo-2H-indene-1-carboxylic acid is sourced from PubChem (CID 69335275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).