3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H21F5N2O3 — CID 11993278

IUPAC3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H21F5N2O3/c23-18-6-3-16(11-19(18)24)13-29-14-21(32-20(29)30)7-9-28(10-8-21)12-15-1-4-17(5-2-15)31-22(25,26)27/h1-6,11H,7-10,12-14H2
InChIKeyIUISRMNOQNOASG-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.85
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11993278) has the molecular formula C22H21F5N2O3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID11993278
Molecular FormulaC22H21F5N2O3
Molecular Weight456.41 g/mol
Exact Mass456.15
IUPAC Name3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H21F5N2O3/c23-18-6-3-16(11-19(18)24)13-29-14-21(32-20(29)30)7-9-28(10-8-21)12-15-1-4-17(5-2-15)31-22(25,26)27/h1-6,11H,7-10,12-14H2
InChIKeyIUISRMNOQNOASG-UHFFFAOYSA-N
XLogP4.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11993278) is 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is IUISRMNOQNOASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N2O3/c23-18-6-3-16(11-19(18)24)13-29-14-21(32-20(29)30)7-9-28(10-8-21)12-15-1-4-17(5-2-15)31-22(25,26)27/h1-6,11H,7-10,12-14H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 456.41 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11993278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).