methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate

C22H23F3N2O3 — CID 156773838

IUPACmethyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC23COC3)cc1
InChIInChI=1S/C22H23F3N2O3/c1-29-20(28)17-4-8-19(9-5-17)27-11-10-26(13-21(27)14-30-15-21)12-16-2-6-18(7-3-16)22(23,24)25/h2-9H,10-15H2,1H3
InChIKeyJXLZVMAWLGJOFA-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.58
Rot. Bonds4

About methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate

methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate (PubChem CID 156773838) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate
PubChem CID156773838
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Namemethyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC23COC3)cc1
InChIInChI=1S/C22H23F3N2O3/c1-29-20(28)17-4-8-19(9-5-17)27-11-10-26(13-21(27)14-30-15-21)12-16-2-6-18(7-3-16)22(23,24)25/h2-9H,10-15H2,1H3
InChIKeyJXLZVMAWLGJOFA-UHFFFAOYSA-N
XLogP3.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate with MolForge

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Related Compounds

1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate
CID 124626482
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001
4-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2211000
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate
CID 24994411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate?
The IUPAC name of methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate (CID 156773838) is methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate.
What is the SMILES notation for methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate?
The canonical SMILES for methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate is COC(=O)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC23COC3)cc1.
What is the InChIKey of methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate?
The InChIKey is JXLZVMAWLGJOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-29-20(28)17-4-8-19(9-5-17)27-11-10-26(13-21(27)14-30-15-21)12-16-2-6-18(7-3-16)22(23,24)25/h2-9H,10-15H2,1H3.
What are the key properties of methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate?
methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate has a molecular weight of 420.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate is sourced from PubChem (CID 156773838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).