(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C52H62F6N4O8 — CID 161456411

About (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 161456411) has the molecular formula C52H62F6N4O8 and a molecular weight of 985.08 g/mol. Its IUPAC name is (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• PubChem CID: 161456411
• Molecular Formula: C52H62F6N4O8
• Molecular Weight: 985.08 g/mol
• Exact Mass: 984.45
• IUPAC Name: (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• SMILES: C[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)N1CC(F)(F)CO.C[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)N1CC(F)(F)CO
• InChI: InChI=1S/2C26H31F3N2O4/c2*1-17-10-21-11-20(25(33)34)4-7-23(21)24(31(17)15-26(28,29)16-32)19-2-5-22(6-3-19)35-9-8-30-13-18(12-27)14-30/h2*2-7,11,17-18,24,32H,8-10,12-16H2,1H3,(H,33,34)/t2*17-,24-/m11/s1
• InChIKey: WBFCRMSBERQBRN-ZLXKXLKESA-N
• XLogP: 7.26
• TPSA: 146.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.08
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The IUPAC name of (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 161456411) is (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

What is the SMILES notation for (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The canonical SMILES for (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is C[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)N1CC(F)(F)CO.C[C@@H]1Cc2cc(C(=O)O)ccc2[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)N1CC(F)(F)CO.

What is the InChIKey of (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The InChIKey is WBFCRMSBERQBRN-ZLXKXLKESA-N. The full InChI is InChI=1S/2C26H31F3N2O4/c2*1-17-10-21-11-20(25(33)34)4-7-23(21)24(31(17)15-26(28,29)16-32)19-2-5-22(6-3-19)35-9-8-30-13-18(12-27)14-30/h2*2-7,11,17-18,24,32H,8-10,12-16H2,1H3,(H,33,34)/t2*17-,24-/m11/s1.

What are the key properties of (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 985.08 g/mol, XLogP of 7.26, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 161456411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).