[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid

C25H26F4N2O6 — CID 174158020

About [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid

[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid (PubChem CID 174158020) has the molecular formula C25H26F4N2O6 and a molecular weight of 526.48 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid
• PubChem CID: 174158020
• Molecular Formula: C25H26F4N2O6
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.17
• IUPAC Name: [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid
• SMILES: O=C(O)N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1O[C@@H](CO)C(F)(F)F
• InChI: InChI=1S/C25H26F4N2O6/c26-16-7-5-15(6-8-16)22-17-4-2-1-3-14(17)9-10-31(22)23(33)19-11-18(30-24(34)35)20(13-36-19)37-21(12-32)25(27,28)29/h1-8,18-22,30,32H,9-13H2,(H,34,35)/t18-,19+,20-,21-,22-/m0/s1
• InChIKey: NOQAQKOKODQQAI-WIYBCGNWSA-N
• XLogP: 3.03
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid?

The IUPAC name of [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid (CID 174158020) is [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid.

What is the SMILES notation for [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid?

The canonical SMILES for [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid is O=C(O)N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1O[C@@H](CO)C(F)(F)F.

What is the InChIKey of [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid?

The InChIKey is NOQAQKOKODQQAI-WIYBCGNWSA-N. The full InChI is InChI=1S/C25H26F4N2O6/c26-16-7-5-15(6-8-16)22-17-4-2-1-3-14(17)9-10-31(22)23(33)19-11-18(30-24(34)35)20(13-36-19)37-21(12-32)25(27,28)29/h1-8,18-22,30,32H,9-13H2,(H,34,35)/t18-,19+,20-,21-,22-/m0/s1.

What are the key properties of [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid?

[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid has a molecular weight of 526.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid is sourced from PubChem (CID 174158020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).