N-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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

C28H28F4N6O4 — CID 129234245

IUPACN-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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)N2Cc1ccnc(C#N)c1
InChIInChI=1S/C28H28F4N6O4/c1-16(2)22(35-23(39)20-13-18(28(30,31)32)4-5-21(20)29)24(40)37-10-7-27(8-11-37)25(41)36(3)26(42)38(27)15-17-6-9-34-19(12-17)14-33/h4-6,9,12-13,16,22H,7-8,10-11,15H2,1-3H3,(H,35,39)
InChIKeyDSVDXAXBQPMABB-UHFFFAOYSA-N
MW588.56 g/mol
LogP3.32
Rot. Bonds6

About N-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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-[(2-cyano-4-pyridinyl)methyl]-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 129234245) has the molecular formula C28H28F4N6O4 and a molecular weight of 588.56 g/mol. Its IUPAC name is N-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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-[(2-cyano-4-pyridinyl)methyl]-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 CID129234245
Molecular FormulaC28H28F4N6O4
Molecular Weight588.56 g/mol
Exact Mass588.21
IUPAC NameN-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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)N2Cc1ccnc(C#N)c1
InChIInChI=1S/C28H28F4N6O4/c1-16(2)22(35-23(39)20-13-18(28(30,31)32)4-5-21(20)29)24(40)37-10-7-27(8-11-37)25(41)36(3)26(42)38(27)15-17-6-9-34-19(12-17)14-33/h4-6,9,12-13,16,22H,7-8,10-11,15H2,1-3H3,(H,35,39)
InChIKeyDSVDXAXBQPMABB-UHFFFAOYSA-N
XLogP3.32
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-cyano-4-pyridinyl)methyl]-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-[(2-cyano-4-pyridinyl)methyl]-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 129234245) is N-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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-[(2-cyano-4-pyridinyl)methyl]-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-[(2-cyano-4-pyridinyl)methyl]-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)N2Cc1ccnc(C#N)c1.
What is the InChIKey of N-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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 DSVDXAXBQPMABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O4/c1-16(2)22(35-23(39)20-13-18(28(30,31)32)4-5-21(20)29)24(40)37-10-7-27(8-11-37)25(41)36(3)26(42)38(27)15-17-6-9-34-19(12-17)14-33/h4-6,9,12-13,16,22H,7-8,10-11,15H2,1-3H3,(H,35,39).
What are the key properties of N-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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-[(2-cyano-4-pyridinyl)methyl]-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 588.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(2-cyano-4-pyridinyl)methyl]-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 129234245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).