(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide

C24H26F3N3O3 — CID 166107587

IUPAC(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
SMILESCCNC(=O)N1C[C@@H](C)[C@@]2(COCC(=O)N2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H26F3N3O3/c1-3-28-23(32)30-11-14(2)24(13-33-12-21(31)29-24)20(30)9-15-5-4-6-19(22(15)27)16-7-17(25)10-18(26)8-16/h4-8,10,14,20H,3,9,11-13H2,1-2H3,(H,28,32)(H,29,31)/t14-,20+,24+/m1/s1
InChIKeyBLTDSTOYQCXDCO-AQDXNVIQSA-N
MW461.48 g/mol
LogP3.25
Rot. Bonds4

About (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide

(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide (PubChem CID 166107587) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound Name(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
PubChem CID166107587
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
SMILESCCNC(=O)N1C[C@@H](C)[C@@]2(COCC(=O)N2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H26F3N3O3/c1-3-28-23(32)30-11-14(2)24(13-33-12-21(31)29-24)20(30)9-15-5-4-6-19(22(15)27)16-7-17(25)10-18(26)8-16/h4-8,10,14,20H,3,9,11-13H2,1-2H3,(H,28,32)(H,29,31)/t14-,20+,24+/m1/s1
InChIKeyBLTDSTOYQCXDCO-AQDXNVIQSA-N
XLogP3.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide with MolForge

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Related Compounds

(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine
CID 166107818
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107696
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107492
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclobutanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107597
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107488
(6R)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169173555
(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179939
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321
(1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179867
N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide?
The IUPAC name of (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide (CID 166107587) is (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide is CCNC(=O)N1C[C@@H](C)[C@@]2(COCC(=O)N2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide?
The InChIKey is BLTDSTOYQCXDCO-AQDXNVIQSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-3-28-23(32)30-11-14(2)24(13-33-12-21(31)29-24)20(30)9-15-5-4-6-19(22(15)27)16-7-17(25)10-18(26)8-16/h4-8,10,14,20H,3,9,11-13H2,1-2H3,(H,28,32)(H,29,31)/t14-,20+,24+/m1/s1.
What are the key properties of (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide?
(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 166107587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).