(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone

C21H27F2N3O2 — CID 119376379

IUPAC(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
SMILESNC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H27F2N3O2/c22-14-5-6-16(17(23)12-14)20(27)26-18-4-2-1-3-13(18)11-19(26)21(28)25-9-7-15(24)8-10-25/h5-6,12-13,15,18-19H,1-4,7-11,24H2
InChIKeyQAODJKIZCGPESN-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.69
Rot. Bonds2

About (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone

(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone (PubChem CID 119376379) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
PubChem CID119376379
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
SMILESNC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H27F2N3O2/c22-14-5-6-16(17(23)12-14)20(27)26-18-4-2-1-3-13(18)11-19(26)21(28)25-9-7-15(24)8-10-25/h5-6,12-13,15,18-19H,1-4,7-11,24H2
InChIKeyQAODJKIZCGPESN-UHFFFAOYSA-N
XLogP2.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119389835
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834
N-(3-amino-2-methylpropyl)-1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119997928
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
1-(2,4-difluorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119428559
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119373691
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone (CID 119376379) is (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone is NC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
The InChIKey is QAODJKIZCGPESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c22-14-5-6-16(17(23)12-14)20(27)26-18-4-2-1-3-13(18)11-19(26)21(28)25-9-7-15(24)8-10-25/h5-6,12-13,15,18-19H,1-4,7-11,24H2.
What are the key properties of (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone?
(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone has a molecular weight of 391.46 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone is sourced from PubChem (CID 119376379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).