(E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

C25H27F3N2O2 — CID 45169875

IUPAC(E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)NCC1CCC2(CCN(Cc3ccccc3F)CC2)O1
InChIInChI=1S/C25H27F3N2O2/c26-21-4-2-1-3-19(21)17-30-13-11-25(12-14-30)10-9-20(32-25)16-29-24(31)8-6-18-5-7-22(27)23(28)15-18/h1-8,15,20H,9-14,16-17H2,(H,29,31)/b8-6+
InChIKeyMEDMKTJUIWJRKK-SOFGYWHQSA-N
MW444.50 g/mol
LogP4.45
Rot. Bonds6

About (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

(E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (PubChem CID 45169875) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
PubChem CID45169875
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name(E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)NCC1CCC2(CCN(Cc3ccccc3F)CC2)O1
InChIInChI=1S/C25H27F3N2O2/c26-21-4-2-1-3-19(21)17-30-13-11-25(12-14-30)10-9-20(32-25)16-29-24(31)8-6-18-5-7-22(27)23(28)15-18/h1-8,15,20H,9-14,16-17H2,(H,29,31)/b8-6+
InChIKeyMEDMKTJUIWJRKK-SOFGYWHQSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-6-hydroxy-N-(tetrahydro-2-furanylmethyl)nicotinamide
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N-{2-[4-(2-fluorobenzyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide
CID 56719606
2-cyclopentyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 45168521
[4-[2-(Benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51000743
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 18575697
(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5725197
1-[(2-fluorophenyl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide
CID 17019005
1-[(3-fluorophenyl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide
CID 17223567
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-ynamide
CID 25544876
2,3-difluoro-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26320216
(2E)-3-(3,4-difluorophenyl)-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide
CID 45167667
2-fluoro-N-{[8-(2-phenylpropanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide
CID 45167755

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (CID 45169875) is (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(F)c(F)c1)NCC1CCC2(CCN(Cc3ccccc3F)CC2)O1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The InChIKey is MEDMKTJUIWJRKK-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c26-21-4-2-1-3-19(21)17-30-13-11-25(12-14-30)10-9-20(32-25)16-29-24(31)8-6-18-5-7-22(27)23(28)15-18/h1-8,15,20H,9-14,16-17H2,(H,29,31)/b8-6+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
(E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide has a molecular weight of 444.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 45169875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).