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

C26H27F4N5O4 — CID 118425093

IUPAC2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccn1
InChIInChI=1S/C26H27F4N5O4/c1-15(2)20(32-21(36)17-14-16(26(28,29)30)7-8-18(17)27)22(37)34-12-9-25(10-13-34)23(38)33(3)24(39)35(25)19-6-4-5-11-31-19/h4-8,11,14-15,20H,9-10,12-13H2,1-3H3,(H,32,36)/t20-/m1/s1
InChIKeyJFJLUMPWZCAMGQ-HXUWFJFHSA-N
MW549.53 g/mol
LogP3.45
Rot. Bonds5

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

2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118425093) has the molecular formula C26H27F4N5O4 and a molecular weight of 549.53 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118425093
Molecular FormulaC26H27F4N5O4
Molecular Weight549.53 g/mol
Exact Mass549.20
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccn1
InChIInChI=1S/C26H27F4N5O4/c1-15(2)20(32-21(36)17-14-16(26(28,29)30)7-8-18(17)27)22(37)34-12-9-25(10-13-34)23(38)33(3)24(39)35(25)19-6-4-5-11-31-19/h4-8,11,14-15,20H,9-10,12-13H2,1-3H3,(H,32,36)/t20-/m1/s1
InChIKeyJFJLUMPWZCAMGQ-HXUWFJFHSA-N
XLogP3.45
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 53.45
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 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118425093) is 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccn1.
What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is JFJLUMPWZCAMGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27F4N5O4/c1-15(2)20(32-21(36)17-14-16(26(28,29)30)7-8-18(17)27)22(37)34-12-9-25(10-13-34)23(38)33(3)24(39)35(25)19-6-4-5-11-31-19/h4-8,11,14-15,20H,9-10,12-13H2,1-3H3,(H,32,36)/t20-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 549.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-pyridin-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).