ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate

C21H19F3N4O5 — CID 151315633

IUPACethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)C23CC3C)ccn1
InChIInChI=1S/C21H19F3N4O5/c1-3-32-18(30)26-16-10-14(8-9-25-16)28-19(31)27(17(29)20(28)11-12(20)2)13-4-6-15(7-5-13)33-21(22,23)24/h4-10,12H,3,11H2,1-2H3,(H,25,26,30)
InChIKeyOFIZRICVAYRLID-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.30
Rot. Bonds5

About ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate

ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate (PubChem CID 151315633) has the molecular formula C21H19F3N4O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate
PubChem CID151315633
Molecular FormulaC21H19F3N4O5
Molecular Weight464.40 g/mol
Exact Mass464.13
IUPAC Nameethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)C23CC3C)ccn1
InChIInChI=1S/C21H19F3N4O5/c1-3-32-18(30)26-16-10-14(8-9-25-16)28-19(31)27(17(29)20(28)11-12(20)2)13-4-6-15(7-5-13)33-21(22,23)24/h4-10,12H,3,11H2,1-2H3,(H,25,26,30)
InChIKeyOFIZRICVAYRLID-UHFFFAOYSA-N
XLogP4.30
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995668
1-(4-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-3-pyrrolidinecarboxamide
CID 2920215
5-oxo-1-(4-propoxyphenyl)-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 649752
1-(4-ethoxyphenyl)-5-oxo-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
CID 3155552
N-(Isopropylcarbamoyl-methyl)-N-(4-methoxy-phenyl)-N'-pyridin-2-yl-succinamide
CID 3204973
N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205088
(2S)-2-[(2-anilinopyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 44527776
1-[6-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 56764915
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134796924
N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134797255
N-[4-(difluoromethoxy)phenyl]-2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propanamide
CID 47088634
N1-((1-(pyridin-2-yl)piperidin-4-yl)methyl)-N2-(4-(trifluoromethoxy)phenyl)oxalamide
CID 49682023

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate (CID 151315633) is ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)C23CC3C)ccn1.
What is the InChIKey of ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate?
The InChIKey is OFIZRICVAYRLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5/c1-3-32-18(30)26-16-10-14(8-9-25-16)28-19(31)27(17(29)20(28)11-12(20)2)13-4-6-15(7-5-13)33-21(22,23)24/h4-10,12H,3,11H2,1-2H3,(H,25,26,30).
What are the key properties of ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate?
ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate has a molecular weight of 464.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 151315633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).