[(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone

C28H37F4N3O4 — CID 58305902

About [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone

[(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone (PubChem CID 58305902) has the molecular formula C28H37F4N3O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone.

Molecular Properties

• Compound Name: [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone
• PubChem CID: 58305902
• Molecular Formula: C28H37F4N3O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.27
• IUPAC Name: [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone
• SMILES: CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(F)cc(C(F)(F)F)c2)(C2CCOC2)C1
• InChI: InChI=1S/C28H37F4N3O4/c1-37-25-16-39-7-4-24(25)33-20-2-5-27(12-20,17-3-6-38-15-17)26(36)35-14-22-11-23(35)13-34(22)21-9-18(28(30,31)32)8-19(29)10-21/h8-10,17,20,22-25,33H,2-7,11-16H2,1H3/t17?,20-,22-,23-,24+,25-,27+/m1/s1
• InChIKey: QJUMBVAJINLLNU-RGYZUZEVSA-N
• XLogP: 3.60
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone?

The IUPAC name of [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone (CID 58305902) is [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone.

What is the SMILES notation for [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone?

The canonical SMILES for [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(F)cc(C(F)(F)F)c2)(C2CCOC2)C1.

What is the InChIKey of [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone?

The InChIKey is QJUMBVAJINLLNU-RGYZUZEVSA-N. The full InChI is InChI=1S/C28H37F4N3O4/c1-37-25-16-39-7-4-24(25)33-20-2-5-27(12-20,17-3-6-38-15-17)26(36)35-14-22-11-23(35)13-34(22)21-9-18(28(30,31)32)8-19(29)10-21/h8-10,17,20,22-25,33H,2-7,11-16H2,1H3/t17?,20-,22-,23-,24+,25-,27+/m1/s1.

What are the key properties of [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone?

[(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone has a molecular weight of 555.61 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]methanone is sourced from PubChem (CID 58305902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).