[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C27H36F3N3O3 — CID 58305870

IUPAC[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1C=C[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C27H36F3N3O3/c1-17(2)26(7-4-18(13-26)10-19-6-9-36-16-23(19)35-3)25(34)33-15-21-12-22(33)14-32(21)24-11-20(5-8-31-24)27(28,29)30/h4-5,7-8,11,17-19,21-23H,6,9-10,12-16H2,1-3H3/t18-,19+,21+,22+,23+,26-/m0/s1
InChIKeyXUHHKHDKVDQGAN-NQMANDJFSA-N
MW507.60 g/mol
LogP4.55
Rot. Bonds6

About [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305870) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305870
Molecular FormulaC27H36F3N3O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Name[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1C=C[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C27H36F3N3O3/c1-17(2)26(7-4-18(13-26)10-19-6-9-36-16-23(19)35-3)25(34)33-15-21-12-22(33)14-32(21)24-11-20(5-8-31-24)27(28,29)30/h4-5,7-8,11,17-19,21-23H,6,9-10,12-16H2,1-3H3/t18-,19+,21+,22+,23+,26-/m0/s1
InChIKeyXUHHKHDKVDQGAN-NQMANDJFSA-N
XLogP4.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(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,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305870) is [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1C=C[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1.
What is the InChIKey of [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is XUHHKHDKVDQGAN-NQMANDJFSA-N. The full InChI is InChI=1S/C27H36F3N3O3/c1-17(2)26(7-4-18(13-26)10-19-6-9-36-16-23(19)35-3)25(34)33-15-21-12-22(33)14-32(21)24-11-20(5-8-31-24)27(28,29)30/h4-5,7-8,11,17-19,21-23H,6,9-10,12-16H2,1-3H3/t18-,19+,21+,22+,23+,26-/m0/s1.
What are the key properties of [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 507.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).