[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C25H32F6N4O3 — CID 87316758

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H32F6N4O3/c1-37-19-13-38-8-6-18(19)32-15-5-7-23(10-15,14-24(26,27)28)22(36)35-12-16-9-17(35)11-34(16)21-4-2-3-20(33-21)25(29,30)31/h2-4,15-19,32H,5-14H2,1H3/t15-,16+,17+,18+,19-,23+/m1/s1
InChIKeyWXBHCHZPFSOOFM-VEXSNRMASA-N
MW550.54 g/mol
LogP3.77
Rot. Bonds6

About [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 87316758) has the molecular formula C25H32F6N4O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID87316758
Molecular FormulaC25H32F6N4O3
Molecular Weight550.54 g/mol
Exact Mass550.24
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H32F6N4O3/c1-37-19-13-38-8-6-18(19)32-15-5-7-23(10-15,14-24(26,27)28)22(36)35-12-16-9-17(35)11-34(16)21-4-2-3-20(33-21)25(29,30)31/h2-4,15-19,32H,5-14H2,1H3/t15-,16+,17+,18+,19-,23+/m1/s1
InChIKeyWXBHCHZPFSOOFM-VEXSNRMASA-N
XLogP3.77
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 87316758) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is WXBHCHZPFSOOFM-VEXSNRMASA-N. The full InChI is InChI=1S/C25H32F6N4O3/c1-37-19-13-38-8-6-18(19)32-15-5-7-23(10-15,14-24(26,27)28)22(36)35-12-16-9-17(35)11-34(16)21-4-2-3-20(33-21)25(29,30)31/h2-4,15-19,32H,5-14H2,1H3/t15-,16+,17+,18+,19-,23+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 550.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 87316758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).