[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

C26H30F3N3O2 — CID 170757493

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CNCC2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C26H30F3N3O2/c1-24(2)10-21(24)23(33)32-15-25(16-32)14-30-11-19(25)12-34-13-20-4-3-5-22(31-20)17-6-8-18(9-7-17)26(27,28)29/h3-9,19,21,30H,10-16H2,1-2H3/t19?,21-/m1/s1
InChIKeyQJULVIYNBJRQJX-VGAJERRHSA-N
MW473.54 g/mol
LogP4.38
Rot. Bonds6

About [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170757493) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID170757493
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CNCC2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C26H30F3N3O2/c1-24(2)10-21(24)23(33)32-15-25(16-32)14-30-11-19(25)12-34-13-20-4-3-5-22(31-20)17-6-8-18(9-7-17)26(27,28)29/h3-9,19,21,30H,10-16H2,1-2H3/t19?,21-/m1/s1
InChIKeyQJULVIYNBJRQJX-VGAJERRHSA-N
XLogP4.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170757493) is [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CNCC2COCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is QJULVIYNBJRQJX-VGAJERRHSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-24(2)10-21(24)23(33)32-15-25(16-32)14-30-11-19(25)12-34-13-20-4-3-5-22(31-20)17-6-8-18(9-7-17)26(27,28)29/h3-9,19,21,30H,10-16H2,1-2H3/t19?,21-/m1/s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 473.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170757493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).