8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H29F2N3O2 — CID 157224254

IUPAC8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(F)(F)c1ccc(C(=O)CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C25H29F2N3O2/c1-24(26,27)20-11-9-19(10-12-20)22(31)8-5-15-29-16-13-25(14-17-29)23(32)28-18-30(25)21-6-3-2-4-7-21/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,28,32)
InChIKeyNDVWAEYZYJCWNP-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.19
Rot. Bonds7

About 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 157224254) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID157224254
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(F)(F)c1ccc(C(=O)CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C25H29F2N3O2/c1-24(26,27)20-11-9-19(10-12-20)22(31)8-5-15-29-16-13-25(14-17-29)23(32)28-18-30(25)21-6-3-2-4-7-21/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,28,32)
InChIKeyNDVWAEYZYJCWNP-UHFFFAOYSA-N
XLogP4.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21453222
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium
CID 10321889
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium chloride
CID 10321888
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 15121349
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46939578
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 161050495
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)
CID 71813919
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 56588029
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 157224254) is 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(F)(F)c1ccc(C(=O)CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is NDVWAEYZYJCWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-24(26,27)20-11-9-19(10-12-20)22(31)8-5-15-29-16-13-25(14-17-29)23(32)28-18-30(25)21-6-3-2-4-7-21/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,28,32).
What are the key properties of 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 441.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 157224254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).