tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H40F3N3O4 — CID 10166594

About tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10166594) has the molecular formula C30H40F3N3O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 10166594
• Molecular Formula: C30H40F3N3O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.30
• IUPAC Name: tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H40F3N3O4/c1-19(2)35(20(3)4)17-15-34-27(37)26-25-13-12-24(39-23-10-8-22(9-11-23)30(31,32)33)18-21(25)14-16-36(26)28(38)40-29(5,6)7/h8-13,18-20,26H,14-17H2,1-7H3,(H,34,37)
• InChIKey: CNISADGWAXQKOC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10166594) is tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is CNISADGWAXQKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O4/c1-19(2)35(20(3)4)17-15-34-27(37)26-25-13-12-24(39-23-10-8-22(9-11-23)30(31,32)33)18-21(25)14-16-36(26)28(38)40-29(5,6)7/h8-13,18-20,26H,14-17H2,1-7H3,(H,34,37).

What are the key properties of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10166594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).