ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide

C23H28F7N3O3 — CID 169216787

IUPACethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide
SMILESCC.O=C(CN1CC2(CC(CNC(=O)c3cc(F)cc(OC(F)(F)F)c3)C2)C1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C21H22F7N3O3.C2H6/c22-14-3-13(4-15(5-14)34-21(26,27)28)17(33)29-8-12-6-18(7-12)10-31(11-18)9-16(32)30-19(1-2-19)20(23,24)25;1-2/h3-5,12H,1-2,6-11H2,(H,29,33)(H,30,32);1-2H3
InChIKeyYKMCRKBRSINXNH-UHFFFAOYSA-N
MW527.48 g/mol
LogP4.40
Rot. Bonds7

About ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide

ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 169216787) has the molecular formula C23H28F7N3O3 and a molecular weight of 527.48 g/mol. Its IUPAC name is ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Nameethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide
PubChem CID169216787
Molecular FormulaC23H28F7N3O3
Molecular Weight527.48 g/mol
Exact Mass527.20
IUPAC Nameethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide
SMILESCC.O=C(CN1CC2(CC(CNC(=O)c3cc(F)cc(OC(F)(F)F)c3)C2)C1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C21H22F7N3O3.C2H6/c22-14-3-13(4-15(5-14)34-21(26,27)28)17(33)29-8-12-6-18(7-12)10-31(11-18)9-16(32)30-19(1-2-19)20(23,24)25;1-2/h3-5,12H,1-2,6-11H2,(H,29,33)(H,30,32);1-2H3
InChIKeyYKMCRKBRSINXNH-UHFFFAOYSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
CID 169216257
4-fluoro-N-[[1-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]piperidin-4-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 170153279
N-[[2-(2-tert-butylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-(difluoromethoxy)-5-fluorobenzamide;3-(difluoromethoxy)-5-fluoro-N-[[2-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216827
3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
CID 126736709
3-chloro-5-fluoro-N-[[2-[(2-methyl-2H-pyrrol-4-yl)methyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216732
tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten
CID 169216632
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
3-chloro-2,5-difluoro-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216736
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide
CID 70940378
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
CID 163296590
CID 163296590

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide (CID 169216787) is ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide is CC.O=C(CN1CC2(CC(CNC(=O)c3cc(F)cc(OC(F)(F)F)c3)C2)C1)NC1(C(F)(F)F)CC1.
What is the InChIKey of ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is YKMCRKBRSINXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F7N3O3.C2H6/c22-14-3-13(4-15(5-14)34-21(26,27)28)17(33)29-8-12-6-18(7-12)10-31(11-18)9-16(32)30-19(1-2-19)20(23,24)25;1-2/h3-5,12H,1-2,6-11H2,(H,29,33)(H,30,32);1-2H3.
What are the key properties of ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide?
ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 527.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169216787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).