tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate

C27H34F3N3O2 — CID 145380045

About tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate

tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate (PubChem CID 145380045) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate
• PubChem CID: 145380045
• Molecular Formula: C27H34F3N3O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.26
• IUPAC Name: tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate
• SMILES: Cc1ccc2c(c1)C[C@@H](C)N(CC(F)(F)F)C2c1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C27H34F3N3O2/c1-17-6-11-23-20(12-17)13-18(2)33(16-27(28,29)30)24(23)19-7-9-21(10-8-19)31-22-14-32(15-22)25(34)35-26(3,4)5/h6-12,18,22,24,31H,13-16H2,1-5H3/t18-,24?/m1/s1
• InChIKey: DMCIVJGQDZKMSI-QFADGXAASA-N
• XLogP: 5.92
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate (CID 145380045) is tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate is Cc1ccc2c(c1)C[C@@H](C)N(CC(F)(F)F)C2c1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate?

The InChIKey is DMCIVJGQDZKMSI-QFADGXAASA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-17-6-11-23-20(12-17)13-18(2)33(16-27(28,29)30)24(23)19-7-9-21(10-8-19)31-22-14-32(15-22)25(34)35-26(3,4)5/h6-12,18,22,24,31H,13-16H2,1-5H3/t18-,24?/m1/s1.

What are the key properties of tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate?

tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]anilino]azetidine-1-carboxylate is sourced from PubChem (CID 145380045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).