N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride

C38H45ClF5N3O3 — CID 87463359

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride (PubChem CID 87463359) has the molecular formula C38H45ClF5N3O3 and a molecular weight of 722.24 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride
• PubChem CID: 87463359
• Molecular Formula: C38H45ClF5N3O3
• Molecular Weight: 722.24 g/mol
• Exact Mass: 721.31
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride
• SMILES: CCCC(CCC)N1CCc2c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNC3(c4cccc(C(F)(F)F)c4)CC3)cc(C)cc2C1=O.Cl
• InChI: InChI=1S/C38H44F5N3O3.ClH/c1-4-7-29(8-5-2)46-14-11-30-31(15-23(3)16-32(30)36(46)49)35(48)45-33(19-24-17-27(39)21-28(40)18-24)34(47)22-44-37(12-13-37)25-9-6-10-26(20-25)38(41,42)43;/h6,9-10,15-18,20-21,29,33-34,44,47H,4-5,7-8,11-14,19,22H2,1-3H3,(H,45,48);1H/t33-,34-;/m0./s1
• InChIKey: COFFFKKBJMGISL-GFLYYBHISA-N
• XLogP: 7.66
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.24
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride (CID 87463359) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride is CCCC(CCC)N1CCc2c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNC3(c4cccc(C(F)(F)F)c4)CC3)cc(C)cc2C1=O.Cl.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride?

The InChIKey is COFFFKKBJMGISL-GFLYYBHISA-N. The full InChI is InChI=1S/C38H44F5N3O3.ClH/c1-4-7-29(8-5-2)46-14-11-30-31(15-23(3)16-32(30)36(46)49)35(48)45-33(19-24-17-27(39)21-28(40)18-24)34(47)22-44-37(12-13-37)25-9-6-10-26(20-25)38(41,42)43;/h6,9-10,15-18,20-21,29,33-34,44,47H,4-5,7-8,11-14,19,22H2,1-3H3,(H,45,48);1H/t33-,34-;/m0./s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride has a molecular weight of 722.24 g/mol, XLogP of 7.66, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride is sourced from PubChem (CID 87463359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).