N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

C28H27F4N5O4 — CID 118417138

IUPACN-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1cccc(C#N)c1
InChIInChI=1S/C28H27F4N5O4/c1-16(2)22(34-23(38)20-14-18(28(30,31)32)7-8-21(20)29)24(39)36-11-9-27(10-12-36)25(40)35(3)26(41)37(27)19-6-4-5-17(13-19)15-33/h4-8,13-14,16,22H,9-12H2,1-3H3,(H,34,38)
InChIKeyGPAQFTVLRMRQPG-UHFFFAOYSA-N
MW573.55 g/mol
LogP3.93
Rot. Bonds5

About N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 118417138) has the molecular formula C28H27F4N5O4 and a molecular weight of 573.55 g/mol. Its IUPAC name is N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID118417138
Molecular FormulaC28H27F4N5O4
Molecular Weight573.55 g/mol
Exact Mass573.20
IUPAC NameN-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1cccc(C#N)c1
InChIInChI=1S/C28H27F4N5O4/c1-16(2)22(34-23(38)20-14-18(28(30,31)32)7-8-21(20)29)24(39)36-11-9-27(10-12-36)25(40)35(3)26(41)37(27)19-6-4-5-17(13-19)15-33/h4-8,13-14,16,22H,9-12H2,1-3H3,(H,34,38)
InChIKeyGPAQFTVLRMRQPG-UHFFFAOYSA-N
XLogP3.93
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 118417138) is N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1cccc(C#N)c1.
What is the InChIKey of N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is GPAQFTVLRMRQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O4/c1-16(2)22(34-23(38)20-14-18(28(30,31)32)7-8-21(20)29)24(39)36-11-9-27(10-12-36)25(40)35(3)26(41)37(27)19-6-4-5-17(13-19)15-33/h4-8,13-14,16,22H,9-12H2,1-3H3,(H,34,38).
What are the key properties of N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 573.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).