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

C26H36F3N3O3 — CID 58305884

IUPAC[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[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]2CN3c2cc(C(F)(F)F)ccn2)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C26H36F3N3O3/c1-3-25(7-4-17(13-25)10-18-6-9-35-16-22(18)34-2)24(33)32-15-20-12-21(32)14-31(20)23-11-19(5-8-30-23)26(27,28)29/h5,8,11,17-18,20-22H,3-4,6-7,9-10,12-16H2,1-2H3/t17-,18+,20+,21+,22+,25-/m0/s1
InChIKeyFFGQSPAUUOQBIV-HUABEJAVSA-N
MW495.59 g/mol
LogP4.53
Rot. Bonds6

About [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[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-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305884) has the molecular formula C26H36F3N3O3 and a molecular weight of 495.59 g/mol. Its IUPAC name is [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[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-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305884
Molecular FormulaC26H36F3N3O3
Molecular Weight495.59 g/mol
Exact Mass495.27
IUPAC Name[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[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]2CN3c2cc(C(F)(F)F)ccn2)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C26H36F3N3O3/c1-3-25(7-4-17(13-25)10-18-6-9-35-16-22(18)34-2)24(33)32-15-20-12-21(32)14-31(20)23-11-19(5-8-30-23)26(27,28)29/h5,8,11,17-18,20-22H,3-4,6-7,9-10,12-16H2,1-2H3/t17-,18+,20+,21+,22+,25-/m0/s1
InChIKeyFFGQSPAUUOQBIV-HUABEJAVSA-N
XLogP4.53
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.53
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-[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-[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-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305884) is [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[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-[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-[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]2CN3c2cc(C(F)(F)F)ccn2)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-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is FFGQSPAUUOQBIV-HUABEJAVSA-N. The full InChI is InChI=1S/C26H36F3N3O3/c1-3-25(7-4-17(13-25)10-18-6-9-35-16-22(18)34-2)24(33)32-15-20-12-21(32)14-31(20)23-11-19(5-8-30-23)26(27,28)29/h5,8,11,17-18,20-22H,3-4,6-7,9-10,12-16H2,1-2H3/t17-,18+,20+,21+,22+,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-[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-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 495.59 g/mol, XLogP of 4.53, 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-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).