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

C26H30F3N3O2 — CID 118722405

IUPAC(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESN[C@@H](CC(=O)N1[C@H](C(=O)NCc2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H30F3N3O2/c27-20-14-22(29)21(28)11-18(20)10-19(30)13-25(33)32-23-9-5-4-8-17(23)12-24(32)26(34)31-15-16-6-2-1-3-7-16/h1-3,6-7,11,14,17,19,23-24H,4-5,8-10,12-13,15,30H2,(H,31,34)/t17-,19+,23-,24-/m0/s1
InChIKeyHSGQEZWDMYGSPC-GOMRNUEMSA-N
MW473.54 g/mol
LogP3.84
Rot. Bonds7

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

(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 118722405) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID118722405
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESN[C@@H](CC(=O)N1[C@H](C(=O)NCc2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H30F3N3O2/c27-20-14-22(29)21(28)11-18(20)10-19(30)13-25(33)32-23-9-5-4-8-17(23)12-24(32)26(34)31-15-16-6-2-1-3-7-16/h1-3,6-7,11,14,17,19,23-24H,4-5,8-10,12-13,15,30H2,(H,31,34)/t17-,19+,23-,24-/m0/s1
InChIKeyHSGQEZWDMYGSPC-GOMRNUEMSA-N
XLogP3.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.84
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]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 118722405) is (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is N[C@@H](CC(=O)N1[C@H](C(=O)NCc2ccccc2)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]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is HSGQEZWDMYGSPC-GOMRNUEMSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c27-20-14-22(29)21(28)11-18(20)10-19(30)13-25(33)32-23-9-5-4-8-17(23)12-24(32)26(34)31-15-16-6-2-1-3-7-16/h1-3,6-7,11,14,17,19,23-24H,4-5,8-10,12-13,15,30H2,(H,31,34)/t17-,19+,23-,24-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 3.84, 7 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]-N-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 118722405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).