2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C31H32F3N3O2 — CID 140811059

About 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 140811059) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
• PubChem CID: 140811059
• Molecular Formula: C31H32F3N3O2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.24
• IUPAC Name: 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
• SMILES: CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)N[C@H]3C[C@@H]3c3ccccc3)c2C1
• InChI: InChI=1S/C31H32F3N3O2/c1-30(2,3)36-29(39)37-15-14-23-22(20-10-7-11-21(16-20)31(32,33)34)12-13-24(26(23)18-37)28(38)35-27-17-25(27)19-8-5-4-6-9-19/h4-13,16,25,27H,14-15,17-18H2,1-3H3,(H,35,38)(H,36,39)/t25-,27+/m1/s1
• InChIKey: JPHPJAWBXQCRDH-VPUSJEBWSA-N
• XLogP: 6.52
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?

The IUPAC name of 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 140811059) is 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

What is the SMILES notation for 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?

The canonical SMILES for 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)N[C@H]3C[C@@H]3c3ccccc3)c2C1.

What is the InChIKey of 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?

The InChIKey is JPHPJAWBXQCRDH-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-30(2,3)36-29(39)37-15-14-23-22(20-10-7-11-21(16-20)31(32,33)34)12-13-24(26(23)18-37)28(38)35-27-17-25(27)19-8-5-4-6-9-19/h4-13,16,25,27H,14-15,17-18H2,1-3H3,(H,35,38)(H,36,39)/t25-,27+/m1/s1.

What are the key properties of 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?

2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 535.61 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 140811059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).