2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C20H22F4N2O4 — CID 130475869

IUPAC2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC(COc3ccc(C(F)(F)F)cc3F)CC1)C2
InChIInChI=1S/C20H22F4N2O4/c21-15-7-14(20(22,23)24)1-2-16(15)29-10-12-3-5-26(6-4-12)17(27)13-8-19(9-13)11-30-18(28)25-19/h1-2,7,12-13H,3-6,8-11H2,(H,25,28)
InChIKeyWURASCDLBYPZFD-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 130475869) has the molecular formula C20H22F4N2O4 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID130475869
Molecular FormulaC20H22F4N2O4
Molecular Weight430.40 g/mol
Exact Mass430.15
IUPAC Name2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC(COc3ccc(C(F)(F)F)cc3F)CC1)C2
InChIInChI=1S/C20H22F4N2O4/c21-15-7-14(20(22,23)24)1-2-16(15)29-10-12-3-5-26(6-4-12)17(27)13-8-19(9-13)11-30-18(28)25-19/h1-2,7,12-13H,3-6,8-11H2,(H,25,28)
InChIKeyWURASCDLBYPZFD-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174258262
2-[4-(3-ethyl-4-fluorophenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864285
2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163506930
2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 161305912
2-[4-(2,4-difluoro-3-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864405
2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile
CID 134226511
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
cyclobutyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-carboxylate
CID 155024077
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825699
2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 159143367
2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825667

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 130475869) is 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is O=C1NC2(CO1)CC(C(=O)N1CCC(COc3ccc(C(F)(F)F)cc3F)CC1)C2.
What is the InChIKey of 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is WURASCDLBYPZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O4/c21-15-7-14(20(22,23)24)1-2-16(15)29-10-12-3-5-26(6-4-12)17(27)13-8-19(9-13)11-30-18(28)25-19/h1-2,7,12-13H,3-6,8-11H2,(H,25,28).
What are the key properties of 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 430.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 130475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).