[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone

C22H21F5N2O2 — CID 134806787

IUPAC[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCOCC2(CN(Cc3cc(F)cc(F)c3)C2)C1
InChIInChI=1S/C22H21F5N2O2/c23-18-6-15(7-19(24)9-18)10-28-11-21(12-28)13-29(4-5-31-14-21)20(30)16-2-1-3-17(8-16)22(25,26)27/h1-3,6-9H,4-5,10-14H2
InChIKeyONUBEFJZDHBENF-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.96
Rot. Bonds3

About [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 134806787) has the molecular formula C22H21F5N2O2 and a molecular weight of 440.41 g/mol. Its IUPAC name is [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID134806787
Molecular FormulaC22H21F5N2O2
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCOCC2(CN(Cc3cc(F)cc(F)c3)C2)C1
InChIInChI=1S/C22H21F5N2O2/c23-18-6-15(7-19(24)9-18)10-28-11-21(12-28)13-29(4-5-31-14-21)20(30)16-2-1-3-17(8-16)22(25,26)27/h1-3,6-9H,4-5,10-14H2
InChIKeyONUBEFJZDHBENF-UHFFFAOYSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 134806787) is [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCOCC2(CN(Cc3cc(F)cc(F)c3)C2)C1.
What is the InChIKey of [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ONUBEFJZDHBENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N2O2/c23-18-6-15(7-19(24)9-18)10-28-11-21(12-28)13-29(4-5-31-14-21)20(30)16-2-1-3-17(8-16)22(25,26)27/h1-3,6-9H,4-5,10-14H2.
What are the key properties of [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 440.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134806787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).