[3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone

C22H29F2NO2 — CID 175699521

IUPAC[3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCC(C)c1cccc([C@@H]2CCC3(C2)CN(C(=O)C2CC(O)(C(F)F)C2)C3)c1
InChIInChI=1S/C22H29F2NO2/c1-14(2)15-4-3-5-16(8-15)17-6-7-21(9-17)12-25(13-21)19(26)18-10-22(27,11-18)20(23)24/h3-5,8,14,17-18,20,27H,6-7,9-13H2,1-2H3/t17-,18?,22?/m1/s1
InChIKeyURWZNWOYRLKXLX-PDDLGQBUSA-N
MW377.48 g/mol
LogP4.31
Rot. Bonds4

About [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone

[3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 175699521) has the molecular formula C22H29F2NO2 and a molecular weight of 377.48 g/mol. Its IUPAC name is [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID175699521
Molecular FormulaC22H29F2NO2
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCC(C)c1cccc([C@@H]2CCC3(C2)CN(C(=O)C2CC(O)(C(F)F)C2)C3)c1
InChIInChI=1S/C22H29F2NO2/c1-14(2)15-4-3-5-16(8-15)17-6-7-21(9-17)12-25(13-21)19(26)18-10-22(27,11-18)20(23)24/h3-5,8,14,17-18,20,27H,6-7,9-13H2,1-2H3/t17-,18?,22?/m1/s1
InChIKeyURWZNWOYRLKXLX-PDDLGQBUSA-N
XLogP4.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone (CID 175699521) is [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone is CC(C)c1cccc([C@@H]2CCC3(C2)CN(C(=O)C2CC(O)(C(F)F)C2)C3)c1.
What is the InChIKey of [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is URWZNWOYRLKXLX-PDDLGQBUSA-N. The full InChI is InChI=1S/C22H29F2NO2/c1-14(2)15-4-3-5-16(8-15)17-6-7-21(9-17)12-25(13-21)19(26)18-10-22(27,11-18)20(23)24/h3-5,8,14,17-18,20,27H,6-7,9-13H2,1-2H3/t17-,18?,22?/m1/s1.
What are the key properties of [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone?
[3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 377.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-3-hydroxycyclobutyl]-[(6R)-6-(3-propan-2-ylphenyl)-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 175699521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).