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

C27H38F3N3O3 — CID 58305838

IUPAC[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2ccnc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C27H38F3N3O3/c1-17(2)26(7-4-18(13-26)10-19-6-9-36-16-23(19)35-3)25(34)33-15-21-11-22(33)14-32(21)20-5-8-31-24(12-20)27(28,29)30/h5,8,12,17-19,21-23H,4,6-7,9-11,13-16H2,1-3H3/t18-,19+,21+,22+,23+,26-/m0/s1
InChIKeySGCZXQGCGZYJKT-NQMANDJFSA-N
MW509.61 g/mol
LogP4.77
Rot. Bonds6

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

[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305838) has the molecular formula C27H38F3N3O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305838
Molecular FormulaC27H38F3N3O3
Molecular Weight509.61 g/mol
Exact Mass509.29
IUPAC Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2ccnc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C27H38F3N3O3/c1-17(2)26(7-4-18(13-26)10-19-6-9-36-16-23(19)35-3)25(34)33-15-21-11-22(33)14-32(21)20-5-8-31-24(12-20)27(28,29)30/h5,8,12,17-19,21-23H,4,6-7,9-11,13-16H2,1-3H3/t18-,19+,21+,22+,23+,26-/m0/s1
InChIKeySGCZXQGCGZYJKT-NQMANDJFSA-N
XLogP4.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-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,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305838) is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2ccnc(C(F)(F)F)c2)(C(C)C)C1.
What is the InChIKey of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is SGCZXQGCGZYJKT-NQMANDJFSA-N. The full InChI is InChI=1S/C27H38F3N3O3/c1-17(2)26(7-4-18(13-26)10-19-6-9-36-16-23(19)35-3)25(34)33-15-21-11-22(33)14-32(21)20-5-8-31-24(12-20)27(28,29)30/h5,8,12,17-19,21-23H,4,6-7,9-11,13-16H2,1-3H3/t18-,19+,21+,22+,23+,26-/m0/s1.
What are the key properties of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 509.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).