(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C22H27F2N3O3 — CID 100853985

IUPAC(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O3/c23-15-5-6-16(17(24)12-15)22(30)26-9-7-13(8-10-26)21(29)27-18-4-2-1-3-14(18)11-19(27)20(25)28/h5-6,12-14,18-19H,1-4,7-11H2,(H2,25,28)/t14-,18-,19-/m0/s1
InChIKeyGMMQLGBVXJYDAP-JVPBZIDWSA-N
MW419.47 g/mol
LogP2.46
Rot. Bonds3

About (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 100853985) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID100853985
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O3/c23-15-5-6-16(17(24)12-15)22(30)26-9-7-13(8-10-26)21(29)27-18-4-2-1-3-14(18)11-19(27)20(25)28/h5-6,12-14,18-19H,1-4,7-11H2,(H2,25,28)/t14-,18-,19-/m0/s1
InChIKeyGMMQLGBVXJYDAP-JVPBZIDWSA-N
XLogP2.46
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119376379
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119486758
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
(2S,3aS,7aR)-1-N-(2,4-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxamide
CID 124838704
(3-aminopiperidin-1-yl)-[1-(2,4-difluorobenzoyl)piperidin-4-yl]methanone
CID 119379144
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
(2R,3R)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115025
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119389835
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
1-(2,4-difluorobenzoyl)-N-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119389834

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 100853985) is (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is GMMQLGBVXJYDAP-JVPBZIDWSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c23-15-5-6-16(17(24)12-15)22(30)26-9-7-13(8-10-26)21(29)27-18-4-2-1-3-14(18)11-19(27)20(25)28/h5-6,12-14,18-19H,1-4,7-11H2,(H2,25,28)/t14-,18-,19-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 100853985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).