(3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

C19H25F3N2O2 — CID 118722415

IUPAC(3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O2/c20-15-9-17(22)16(21)7-12(15)5-13(23)8-19(26)24-14(10-25)6-11-3-1-2-4-18(11)24/h7,9,11,13-14,18,25H,1-6,8,10,23H2/t11-,13+,14-,18-/m0/s1
InChIKeyJJTBTXLRWMNOIC-KTMFAHBVSA-N
MW370.42 g/mol
LogP2.52
Rot. Bonds5

About (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 118722415) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID118722415
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name(3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O2/c20-15-9-17(22)16(21)7-12(15)5-13(23)8-19(26)24-14(10-25)6-11-3-1-2-4-18(11)24/h7,9,11,13-14,18,25H,1-6,8,10,23H2/t11-,13+,14-,18-/m0/s1
InChIKeyJJTBTXLRWMNOIC-KTMFAHBVSA-N
XLogP2.52
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (CID 118722415) is (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is JJTBTXLRWMNOIC-KTMFAHBVSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-15-9-17(22)16(21)7-12(15)5-13(23)8-19(26)24-14(10-25)6-11-3-1-2-4-18(11)24/h7,9,11,13-14,18,25H,1-6,8,10,23H2/t11-,13+,14-,18-/m0/s1.
What are the key properties of (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 370.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 118722415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).