(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H23F3N2O3 — CID 118722409

IUPAC(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESN[C@@H](CC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H23F3N2O3/c20-13-9-15(22)14(21)6-11(13)5-12(23)8-18(25)24-16-4-2-1-3-10(16)7-17(24)19(26)27/h6,9-10,12,16-17H,1-5,7-8,23H2,(H,26,27)/t10-,12+,16-,17-/m0/s1
InChIKeyRREYZXSUKFOFDM-LNNXVMOYSA-N
MW384.40 g/mol
LogP2.61
Rot. Bonds5

About (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 118722409) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID118722409
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESN[C@@H](CC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H23F3N2O3/c20-13-9-15(22)14(21)6-11(13)5-12(23)8-18(25)24-16-4-2-1-3-10(16)7-17(24)19(26)27/h6,9-10,12,16-17H,1-5,7-8,23H2,(H,26,27)/t10-,12+,16-,17-/m0/s1
InChIKeyRREYZXSUKFOFDM-LNNXVMOYSA-N
XLogP2.61
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 118722409) is (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is N[C@@H](CC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RREYZXSUKFOFDM-LNNXVMOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c20-13-9-15(22)14(21)6-11(13)5-12(23)8-18(25)24-16-4-2-1-3-10(16)7-17(24)19(26)27/h6,9-10,12,16-17H,1-5,7-8,23H2,(H,26,27)/t10-,12+,16-,17-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 118722409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).