2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid

C35H40F5N3O3 — CID 164922942

About 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid

2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid (PubChem CID 164922942) has the molecular formula C35H40F5N3O3 and a molecular weight of 645.71 g/mol. Its IUPAC name is 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid
• PubChem CID: 164922942
• Molecular Formula: C35H40F5N3O3
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.30
• IUPAC Name: 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid
• SMILES: C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCCN(CC(=O)O)CCCC3)cc2F)N1CC(F)(F)F
• InChI: InChI=1S/C35H40F5N3O3/c1-24-17-26-18-28(46-22-25-9-3-2-4-10-25)11-12-29(26)34(43(24)23-35(38,39)40)33-30(36)19-27(20-31(33)37)42-15-7-5-13-41(21-32(44)45)14-6-8-16-42/h2-4,9-12,18-20,24,34H,5-8,13-17,21-23H2,1H3,(H,44,45)/t24-,34?/m1/s1
• InChIKey: LGFPIUYZERWVBA-CPPKSAKYSA-N
• XLogP: 7.21
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid?

The IUPAC name of 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid (CID 164922942) is 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid.

What is the SMILES notation for 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid?

The canonical SMILES for 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCCN(CC(=O)O)CCCC3)cc2F)N1CC(F)(F)F.

What is the InChIKey of 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid?

The InChIKey is LGFPIUYZERWVBA-CPPKSAKYSA-N. The full InChI is InChI=1S/C35H40F5N3O3/c1-24-17-26-18-28(46-22-25-9-3-2-4-10-25)11-12-29(26)34(43(24)23-35(38,39)40)33-30(36)19-27(20-31(33)37)42-15-7-5-13-41(21-32(44)45)14-6-8-16-42/h2-4,9-12,18-20,24,34H,5-8,13-17,21-23H2,1H3,(H,44,45)/t24-,34?/m1/s1.

What are the key properties of 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid?

2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid has a molecular weight of 645.71 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid is sourced from PubChem (CID 164922942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).