[(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone

C28H37F6N3O3 — CID 58305847

IUPAC[(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)nc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C28H37F6N3O3/c1-16(2)26(6-4-17(12-26)8-18-5-7-40-15-22(18)39-3)25(38)37-14-20-9-21(37)13-36(20)19-10-23(27(29,30)31)35-24(11-19)28(32,33)34/h10-11,16-18,20-22H,4-9,12-15H2,1-3H3/t17-,18+,20+,21+,22+,26-/m0/s1
InChIKeyJGBVBBXAFRCHNU-JSYQGRAMSA-N
MW577.61 g/mol
LogP5.79
Rot. Bonds6

About [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone

[(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone (PubChem CID 58305847) has the molecular formula C28H37F6N3O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
PubChem CID58305847
Molecular FormulaC28H37F6N3O3
Molecular Weight577.61 g/mol
Exact Mass577.27
IUPAC Name[(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)nc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C28H37F6N3O3/c1-16(2)26(6-4-17(12-26)8-18-5-7-40-15-22(18)39-3)25(38)37-14-20-9-21(37)13-36(20)19-10-23(27(29,30)31)35-24(11-19)28(32,33)34/h10-11,16-18,20-22H,4-9,12-15H2,1-3H3/t17-,18+,20+,21+,22+,26-/m0/s1
InChIKeyJGBVBBXAFRCHNU-JSYQGRAMSA-N
XLogP5.79
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone (CID 58305847) is [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)nc(C(F)(F)F)c2)(C(C)C)C1.
What is the InChIKey of [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is JGBVBBXAFRCHNU-JSYQGRAMSA-N. The full InChI is InChI=1S/C28H37F6N3O3/c1-16(2)26(6-4-17(12-26)8-18-5-7-40-15-22(18)39-3)25(38)37-14-20-9-21(37)13-36(20)19-10-23(27(29,30)31)35-24(11-19)28(32,33)34/h10-11,16-18,20-22H,4-9,12-15H2,1-3H3/t17-,18+,20+,21+,22+,26-/m0/s1.
What are the key properties of [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
[(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 577.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[2,6-bis(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 58305847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).