N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide

C20H28F3N3O3S — CID 118722422

IUPACN-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H28F3N3O3S/c1-30(28,29)25-11-15-7-12-4-2-3-5-19(12)26(15)20(27)9-14(24)6-13-8-17(22)18(23)10-16(13)21/h8,10,12,14-15,19,25H,2-7,9,11,24H2,1H3/t12-,14+,15-,19-/m0/s1
InChIKeyRVPBGNOMMIGRLE-WGDDSDEBSA-N
MW447.52 g/mol
LogP2.07
Rot. Bonds7

About N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide

N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide (PubChem CID 118722422) has the molecular formula C20H28F3N3O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide
PubChem CID118722422
Molecular FormulaC20H28F3N3O3S
Molecular Weight447.52 g/mol
Exact Mass447.18
IUPAC NameN-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H28F3N3O3S/c1-30(28,29)25-11-15-7-12-4-2-3-5-19(12)26(15)20(27)9-14(24)6-13-8-17(22)18(23)10-16(13)21/h8,10,12,14-15,19,25H,2-7,9,11,24H2,1H3/t12-,14+,15-,19-/m0/s1
InChIKeyRVPBGNOMMIGRLE-WGDDSDEBSA-N
XLogP2.07
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylmethanesulfonamide
CID 10077258
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
CID 11362130
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluoro-2-methylpropanamide
CID 45101722
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide
CID 45269275
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2,2,2-trifluoroethanesulfonamide
CID 45269276
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzenesulfonamide
CID 45269976
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluorobenzenesulfonamide
CID 45270806
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-fluorobenzenesulfonamide
CID 45273390
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanesulfonamide
CID 45273404
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-N-methylcyclopropanecarboxamide
CID 45273603
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2,2-difluoro-N-methylpropanamide
CID 45269274

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide (CID 118722422) is N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide?
The InChIKey is RVPBGNOMMIGRLE-WGDDSDEBSA-N. The full InChI is InChI=1S/C20H28F3N3O3S/c1-30(28,29)25-11-15-7-12-4-2-3-5-19(12)26(15)20(27)9-14(24)6-13-8-17(22)18(23)10-16(13)21/h8,10,12,14-15,19,25H,2-7,9,11,24H2,1H3/t12-,14+,15-,19-/m0/s1.
What are the key properties of N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide?
N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 118722422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).