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

C25H32F6N4O3 — CID 58305858

IUPAC[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H32F6N4O3/c1-37-19-13-38-5-3-16(19)6-15-2-4-23(8-15,14-24(26,27)28)22(36)35-12-17-7-18(35)11-34(17)21-10-32-9-20(33-21)25(29,30)31/h9-10,15-19H,2-8,11-14H2,1H3/t15-,16+,17+,18+,19+,23-/m0/s1
InChIKeyXMZRFCQIGJJEPX-FZDZWECPSA-N
MW550.54 g/mol
LogP4.47
Rot. Bonds6

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

[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305858) has the molecular formula C25H32F6N4O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305858
Molecular FormulaC25H32F6N4O3
Molecular Weight550.54 g/mol
Exact Mass550.24
IUPAC Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H32F6N4O3/c1-37-19-13-38-5-3-16(19)6-15-2-4-23(8-15,14-24(26,27)28)22(36)35-12-17-7-18(35)11-34(17)21-10-32-9-20(33-21)25(29,30)31/h9-10,15-19H,2-8,11-14H2,1H3/t15-,16+,17+,18+,19+,23-/m0/s1
InChIKeyXMZRFCQIGJJEPX-FZDZWECPSA-N
XLogP4.47
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-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,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305858) is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1.
What is the InChIKey of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is XMZRFCQIGJJEPX-FZDZWECPSA-N. The full InChI is InChI=1S/C25H32F6N4O3/c1-37-19-13-38-5-3-16(19)6-15-2-4-23(8-15,14-24(26,27)28)22(36)35-12-17-7-18(35)11-34(17)21-10-32-9-20(33-21)25(29,30)31/h9-10,15-19H,2-8,11-14H2,1H3/t15-,16+,17+,18+,19+,23-/m0/s1.
What are the key properties of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 550.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).