N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide

C28H26FN5O4 — CID 68676410

IUPACN-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC2CN(c3ccc(-n4nnc5ccccc54)c(F)c3)C(=O)O2)c(C)c1
InChIInChI=1S/C28H26FN5O4/c1-17-7-9-21(18(2)13-17)26(35)11-12-27(36)30-15-20-16-33(28(37)38-20)19-8-10-24(22(29)14-19)34-25-6-4-3-5-23(25)31-32-34/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,30,36)
InChIKeySMTFKDXFMIQAOZ-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.28
Rot. Bonds8

About N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide

N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 68676410) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide
PubChem CID68676410
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC NameN-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC2CN(c3ccc(-n4nnc5ccccc54)c(F)c3)C(=O)O2)c(C)c1
InChIInChI=1S/C28H26FN5O4/c1-17-7-9-21(18(2)13-17)26(35)11-12-27(36)30-15-20-16-33(28(37)38-20)19-8-10-24(22(29)14-19)34-25-6-4-3-5-23(25)31-32-34/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,30,36)
InChIKeySMTFKDXFMIQAOZ-UHFFFAOYSA-N
XLogP4.28
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
CID 11560943
N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-morpholin-4-ylpropanethioamide
CID 15958495
4-(2,4-dimethylphenyl)-N-[[3-(3-fluoro-2-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 68676533
[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 11661419
4-(2,4-dimethylphenyl)-N-[[3-(3-fluoro-2-pyrrolidin-3-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 68675773
4-(2-fluorophenyl)-4-oxo-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]butanamide
CID 110632616
N-[[(5S)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-naphthalen-2-yl-4-oxobutanamide
CID 6482331
N-[[(5S)-3-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54112761
N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide
CID 85097039
N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 6482336
4-(4-acetamidophenyl)-N-[[(5S)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 6482333
1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
CID 11669071

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide (CID 68676410) is N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCC2CN(c3ccc(-n4nnc5ccccc54)c(F)c3)C(=O)O2)c(C)c1.
What is the InChIKey of N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is SMTFKDXFMIQAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-17-7-9-21(18(2)13-17)26(35)11-12-27(36)30-15-20-16-33(28(37)38-20)19-8-10-24(22(29)14-19)34-25-6-4-3-5-23(25)31-32-34/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,30,36).
What are the key properties of N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide?
N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 515.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 68676410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).