4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid

C35H38F4N4O6 — CID 171932757

IUPAC4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ccc(F)cc2N2C(=O)NC(=O)C23CCN(Cc2cccc(OC(C)C)c2)CC3)ccc1C(=O)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37FN4O4.C2HF3O2/c1-21(2)42-26-8-6-7-23(18-26)20-37-15-13-33(14-16-37)31(40)35-32(41)38(33)29-19-25(34)10-12-28(29)24-9-11-27(22(3)17-24)30(39)36(4)5;3-2(4,5)1(6)7/h6-12,17-19,21H,13-16,20H2,1-5H3,(H,35,40,41);(H,6,7)
InChIKeyJIAHMYLIHJSDRV-UHFFFAOYSA-N
MW686.70 g/mol
LogP6.01
Rot. Bonds7

About 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid

4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 171932757) has the molecular formula C35H38F4N4O6 and a molecular weight of 686.70 g/mol. Its IUPAC name is 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID171932757
Molecular FormulaC35H38F4N4O6
Molecular Weight686.70 g/mol
Exact Mass686.27
IUPAC Name4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ccc(F)cc2N2C(=O)NC(=O)C23CCN(Cc2cccc(OC(C)C)c2)CC3)ccc1C(=O)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37FN4O4.C2HF3O2/c1-21(2)42-26-8-6-7-23(18-26)20-37-15-13-33(14-16-37)31(40)35-32(41)38(33)29-19-25(34)10-12-28(29)24-9-11-27(22(3)17-24)30(39)36(4)5;3-2(4,5)1(6)7/h6-12,17-19,21H,13-16,20H2,1-5H3,(H,35,40,41);(H,6,7)
InChIKeyJIAHMYLIHJSDRV-UHFFFAOYSA-N
XLogP6.01
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.70
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluorophenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143640116
4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 68658951
4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate
CID 87533201
1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 24956638
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
CID 70327411
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one
CID 59590228
2-methoxy-1-[9-[(3-propan-2-yloxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 56903739
1-[(4-fluorophenyl)methyl]-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 45021320
4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione
CID 87616999
(4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155843326

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid (CID 171932757) is 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2ccc(F)cc2N2C(=O)NC(=O)C23CCN(Cc2cccc(OC(C)C)c2)CC3)ccc1C(=O)N(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIAHMYLIHJSDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O4.C2HF3O2/c1-21(2)42-26-8-6-7-23(18-26)20-37-15-13-33(14-16-37)31(40)35-32(41)38(33)29-19-25(34)10-12-28(29)24-9-11-27(22(3)17-24)30(39)36(4)5;3-2(4,5)1(6)7/h6-12,17-19,21H,13-16,20H2,1-5H3,(H,35,40,41);(H,6,7).
What are the key properties of 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid?
4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 686.70 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).