1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

C21H28ClF2N3O2 — CID 119389834

IUPAC1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H27F2N3O2.ClH/c22-14-5-6-16(17(23)12-14)21(28)26-18-4-2-1-3-13(18)11-19(26)20(27)25-15-7-9-24-10-8-15;/h5-6,12-13,15,18-19,24H,1-4,7-11H2,(H,25,27);1H
InChIKeyPFSOIYNPKICWBP-UHFFFAOYSA-N
MW427.92 g/mol
LogP3.03
Rot. Bonds3

About 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride

1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119389834) has the molecular formula C21H28ClF2N3O2 and a molecular weight of 427.92 g/mol. Its IUPAC name is 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119389834
Molecular FormulaC21H28ClF2N3O2
Molecular Weight427.92 g/mol
Exact Mass427.18
IUPAC Name1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H27F2N3O2.ClH/c22-14-5-6-16(17(23)12-14)21(28)26-18-4-2-1-3-13(18)11-19(26)20(27)25-15-7-9-24-10-8-15;/h5-6,12-13,15,18-19,24H,1-4,7-11H2,(H,25,27);1H
InChIKeyPFSOIYNPKICWBP-UHFFFAOYSA-N
XLogP3.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119389834) is 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is Cl.O=C(NC1CCNCC1)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is PFSOIYNPKICWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2.ClH/c22-14-5-6-16(17(23)12-14)21(28)26-18-4-2-1-3-13(18)11-19(26)20(27)25-15-7-9-24-10-8-15;/h5-6,12-13,15,18-19,24H,1-4,7-11H2,(H,25,27);1H.
What are the key properties of 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride has a molecular weight of 427.92 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119389834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).