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

C21H28ClF2N3O2 — CID 119428559

IUPAC1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCNC1)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H27F2N3O2.ClH/c22-14-7-8-16(17(23)11-14)21(28)26-18-6-2-1-4-13(18)10-19(26)20(27)25-15-5-3-9-24-12-15;/h7-8,11,13,15,18-19,24H,1-6,9-10,12H2,(H,25,27);1H
InChIKeyHVIPWAPUKVEORZ-UHFFFAOYSA-N
MW427.92 g/mol
LogP3.03
Rot. Bonds3

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

1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (PubChem CID 119428559) has the molecular formula C21H28ClF2N3O2 and a molecular weight of 427.92 g/mol. Its IUPAC name is 1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
PubChem CID119428559
Molecular FormulaC21H28ClF2N3O2
Molecular Weight427.92 g/mol
Exact Mass427.18
IUPAC Name1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCNC1)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H27F2N3O2.ClH/c22-14-7-8-16(17(23)11-14)21(28)26-18-6-2-1-4-13(18)10-19(26)20(27)25-15-5-3-9-24-12-15;/h7-8,11,13,15,18-19,24H,1-6,9-10,12H2,(H,25,27);1H
InChIKeyHVIPWAPUKVEORZ-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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Related Compounds

1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119389835
1-(3-chlorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119425030
N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119997928
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119451739
(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119376379
(2,4-difluorophenyl)-(2-piperidin-3-ylpyrrolidin-1-yl)methanone
CID 60978149
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119486758
(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100853985
2,4-difluoro-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
CID 119427082
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The IUPAC name of 1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride (CID 119428559) is 1-(2,4-difluorobenzoyl)-N-piperidin-3-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-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is Cl.O=C(NC1CCCNC1)C1CC2CCCCC2N1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
The InChIKey is HVIPWAPUKVEORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2.ClH/c22-14-7-8-16(17(23)11-14)21(28)26-18-6-2-1-4-13(18)10-19(26)20(27)25-15-5-3-9-24-12-15;/h7-8,11,13,15,18-19,24H,1-6,9-10,12H2,(H,25,27);1H.
What are the key properties of 1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride?
1-(2,4-difluorobenzoyl)-N-piperidin-3-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-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119428559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).