4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C23H25F4N3O3 — CID 167963149

IUPAC4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCC2(CCNCC2)C1NCc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H24FN3O.C2HF3O2/c22-18-12-16(15-4-2-1-3-5-15)6-7-17(18)13-24-19-20(26)25-14-21(19)8-10-23-11-9-21;3-2(4,5)1(6)7/h1-7,12,19,23-24H,8-11,13-14H2,(H,25,26);(H,6,7)
InChIKeyBUZMCHIQKGKJBT-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.08
Rot. Bonds4

About 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 167963149) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID167963149
Molecular FormulaC23H25F4N3O3
Molecular Weight467.46 g/mol
Exact Mass467.18
IUPAC Name4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCC2(CCNCC2)C1NCc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H24FN3O.C2HF3O2/c22-18-12-16(15-4-2-1-3-5-15)6-7-17(18)13-24-19-20(26)25-14-21(19)8-10-23-11-9-21;3-2(4,5)1(6)7/h1-7,12,19,23-24H,8-11,13-14H2,(H,25,26);(H,6,7)
InChIKeyBUZMCHIQKGKJBT-UHFFFAOYSA-N
XLogP3.08
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 167808828
4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 167939681
4-phenyl-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 123134777
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]piperazine-1-carboxamide
CID 46884034
N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 166341718
2-(6-chloro-1H-indol-3-yl)-N-(3-phenylpyrrolidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 166362999
N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid
CID 87719877
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropyrrolidine-3-carboxamide;hydrochloride
CID 86780208
N-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]cyclopropanamine
CID 54911922
4-phenylbenzoic acid;piperidine
CID 67667753
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 87512737
N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
CID 68603893

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 167963149) is 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCC2(CCNCC2)C1NCc1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BUZMCHIQKGKJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O.C2HF3O2/c22-18-12-16(15-4-2-1-3-5-15)6-7-17(18)13-24-19-20(26)25-14-21(19)8-10-23-11-9-21;3-2(4,5)1(6)7/h1-7,12,19,23-24H,8-11,13-14H2,(H,25,26);(H,6,7).
What are the key properties of 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167963149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).