2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid

C21H22F3N3O5 — CID 22405554

IUPAC2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NCC(=O)O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5/c1-12(2)18(19(31)21(22,23)24)26-16(28)11-27-15(13-6-4-3-5-7-13)9-8-14(20(27)32)25-10-17(29)30/h3-9,12,18,25H,10-11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyBXDUOJXUKHONNC-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.28
Rot. Bonds9

About 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid

2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid (PubChem CID 22405554) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid
PubChem CID22405554
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NCC(=O)O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5/c1-12(2)18(19(31)21(22,23)24)26-16(28)11-27-15(13-6-4-3-5-7-13)9-8-14(20(27)32)25-10-17(29)30/h3-9,12,18,25H,10-11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyBXDUOJXUKHONNC-UHFFFAOYSA-N
XLogP2.28
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid (CID 22405554) is 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NCC(=O)O)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid?
The InChIKey is BXDUOJXUKHONNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-12(2)18(19(31)21(22,23)24)26-16(28)11-27-15(13-6-4-3-5-7-13)9-8-14(20(27)32)25-10-17(29)30/h3-9,12,18,25H,10-11H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid?
2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]acetic acid is sourced from PubChem (CID 22405554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).