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

C26H35F4N3O3 — CID 58305880

IUPAC[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC[C@]1(C(=O)N2C[C@H]3C[C@@H]2CN3c2nccc(C(F)(F)F)c2F)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C26H35F4N3O3/c1-3-25(7-4-16(12-25)10-17-6-9-36-15-21(17)35-2)24(34)33-14-18-11-19(33)13-32(18)23-22(27)20(5-8-31-23)26(28,29)30/h5,8,16-19,21H,3-4,6-7,9-15H2,1-2H3/t16-,17+,18+,19+,21+,25-/m0/s1
InChIKeyRJGZCVSHSJSCNI-RGPDQLQCSA-N
MW513.58 g/mol
LogP4.67
Rot. Bonds6

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

[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305880) has the molecular formula C26H35F4N3O3 and a molecular weight of 513.58 g/mol. Its IUPAC name is [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305880
Molecular FormulaC26H35F4N3O3
Molecular Weight513.58 g/mol
Exact Mass513.26
IUPAC Name[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC[C@]1(C(=O)N2C[C@H]3C[C@@H]2CN3c2nccc(C(F)(F)F)c2F)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C26H35F4N3O3/c1-3-25(7-4-16(12-25)10-17-6-9-36-15-21(17)35-2)24(34)33-14-18-11-19(33)13-32(18)23-22(27)20(5-8-31-23)26(28,29)30/h5,8,16-19,21H,3-4,6-7,9-15H2,1-2H3/t16-,17+,18+,19+,21+,25-/m0/s1
InChIKeyRJGZCVSHSJSCNI-RGPDQLQCSA-N
XLogP4.67
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-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,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305880) is [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CC[C@]1(C(=O)N2C[C@H]3C[C@@H]2CN3c2nccc(C(F)(F)F)c2F)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1.
What is the InChIKey of [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is RJGZCVSHSJSCNI-RGPDQLQCSA-N. The full InChI is InChI=1S/C26H35F4N3O3/c1-3-25(7-4-16(12-25)10-17-6-9-36-15-21(17)35-2)24(34)33-14-18-11-19(33)13-32(18)23-22(27)20(5-8-31-23)26(28,29)30/h5,8,16-19,21H,3-4,6-7,9-15H2,1-2H3/t16-,17+,18+,19+,21+,25-/m0/s1.
What are the key properties of [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 513.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).