3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid

C26H22F3N3O5 — CID 67306786

IUPAC3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)nc3)cc2C1=O
InChIInChI=1S/C26H22F3N3O5/c1-14(2)22(25(35)36)32-13-18-4-3-16(11-20(18)24(32)34)17-7-10-21(30-12-17)31-23(33)15-5-8-19(9-6-15)37-26(27,28)29/h3-12,14,22H,13H2,1-2H3,(H,35,36)(H,30,31,33)
InChIKeyHLFKCAXCLGWOSW-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.96
Rot. Bonds7

About 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67306786) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67306786
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Name3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)nc3)cc2C1=O
InChIInChI=1S/C26H22F3N3O5/c1-14(2)22(25(35)36)32-13-18-4-3-16(11-20(18)24(32)34)17-7-10-21(30-12-17)31-23(33)15-5-8-19(9-6-15)37-26(27,28)29/h3-12,14,22H,13H2,1-2H3,(H,35,36)(H,30,31,33)
InChIKeyHLFKCAXCLGWOSW-UHFFFAOYSA-N
XLogP4.96
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid (CID 67306786) is 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)nc3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is HLFKCAXCLGWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5/c1-14(2)22(25(35)36)32-13-18-4-3-16(11-20(18)24(32)34)17-7-10-21(30-12-17)31-23(33)15-5-8-19(9-6-15)37-26(27,28)29/h3-12,14,22H,13H2,1-2H3,(H,35,36)(H,30,31,33).
What are the key properties of 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 513.47 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-5-[6-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67306786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).