2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C26H26F3N5O4 — CID 10029919

IUPAC2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2cccnc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H26F3N5O4/c1-16(2)22(23(36)26(27,28)29)33-21(35)15-34-20(18-8-4-3-5-9-18)11-10-19(24(34)37)32-25(38)31-14-17-7-6-12-30-13-17/h3-13,16,22H,14-15H2,1-2H3,(H,33,35)(H2,31,32,38)
InChIKeyDDCFYPCDGMUSGV-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.50
Rot. Bonds9

About 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10029919) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10029919
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2cccnc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H26F3N5O4/c1-16(2)22(23(36)26(27,28)29)33-21(35)15-34-20(18-8-4-3-5-9-18)11-10-19(24(34)37)32-25(38)31-14-17-7-6-12-30-13-17/h3-13,16,22H,14-15H2,1-2H3,(H,33,35)(H2,31,32,38)
InChIKeyDDCFYPCDGMUSGV-UHFFFAOYSA-N
XLogP3.50
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10029919) is 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2cccnc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is DDCFYPCDGMUSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-16(2)22(23(36)26(27,28)29)33-21(35)15-34-20(18-8-4-3-5-9-18)11-10-19(24(34)37)32-25(38)31-14-17-7-6-12-30-13-17/h3-13,16,22H,14-15H2,1-2H3,(H,33,35)(H2,31,32,38).
What are the key properties of 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 529.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)-1-pyridinyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10029919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).