1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone

C28H40F3N3O3 — CID 163707232

About 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone

1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone (PubChem CID 163707232) has the molecular formula C28H40F3N3O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone
• PubChem CID: 163707232
• Molecular Formula: C28H40F3N3O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.30
• IUPAC Name: 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone
• SMILES: CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(C)=O)(C(C)CC2C3C(C)CN(c4cc(C(F)(F)F)ccn4)C23)C1
• InChI: InChI=1S/C28H40F3N3O3/c1-16-14-34(24-12-19(6-9-32-24)28(29,30)31)26-21(25(16)26)11-17(2)27(18(3)35)8-5-20(13-27)33-22-7-10-37-15-23(22)36-4/h6,9,12,16-17,20-23,25-26,33H,5,7-8,10-11,13-15H2,1-4H3/t16?,17?,20-,21?,22+,23-,25?,26?,27+/m1/s1
• InChIKey: KGCWOKINCGPPOB-CIOFCRQKSA-N
• XLogP: 4.72
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone?

The IUPAC name of 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone (CID 163707232) is 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone.

What is the SMILES notation for 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone?

The canonical SMILES for 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(C)=O)(C(C)CC2C3C(C)CN(c4cc(C(F)(F)F)ccn4)C23)C1.

What is the InChIKey of 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone?

The InChIKey is KGCWOKINCGPPOB-CIOFCRQKSA-N. The full InChI is InChI=1S/C28H40F3N3O3/c1-16-14-34(24-12-19(6-9-32-24)28(29,30)31)26-21(25(16)26)11-17(2)27(18(3)35)8-5-20(13-27)33-22-7-10-37-15-23(22)36-4/h6,9,12,16-17,20-23,25-26,33H,5,7-8,10-11,13-15H2,1-4H3/t16?,17?,20-,21?,22+,23-,25?,26?,27+/m1/s1.

What are the key properties of 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone?

1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone has a molecular weight of 523.64 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[1-[(4S)-4-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexan-6-yl]propan-2-yl]cyclopentyl]ethanone is sourced from PubChem (CID 163707232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).