methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate

C29H25F7N2O4 — CID 58297491

IUPACmethyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
SMILESCOC(=O)CCN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C29H25F7N2O4/c1-17-14-21(27(30,28(31,32)33)29(34,35)36)15-18(2)24(17)38(13-12-23(39)42-3)26(41)20-10-7-11-22(16-20)37-25(40)19-8-5-4-6-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,37,40)
InChIKeyOAWZVMIFIUTPMA-UHFFFAOYSA-N
MW598.52 g/mol
LogP7.06
Rot. Bonds8

About methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate

methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate (PubChem CID 58297491) has the molecular formula C29H25F7N2O4 and a molecular weight of 598.52 g/mol. Its IUPAC name is methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
PubChem CID58297491
Molecular FormulaC29H25F7N2O4
Molecular Weight598.52 g/mol
Exact Mass598.17
IUPAC Namemethyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
SMILESCOC(=O)CCN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C29H25F7N2O4/c1-17-14-21(27(30,28(31,32)33)29(34,35)36)15-18(2)24(17)38(13-12-23(39)42-3)26(41)20-10-7-11-22(16-20)37-25(40)19-8-5-4-6-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,37,40)
InChIKeyOAWZVMIFIUTPMA-UHFFFAOYSA-N
XLogP7.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-amino-3-oxopropyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-propylbenzamide
CID 130328107
methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate
CID 88934899
3-[(3-amino-3-hydroxypropyl)amino]-N-(3-amino-3-oxopropyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 146384108
3-benzamido-N-ethyl-N-(2-methylphenyl)benzamide
CID 5158190
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate
CID 58297528
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]phenyl]propanoic acid
CID 87301094
N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide
CID 87631106
3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656563
2-[N-(2-acetyloxyethyl)-3-benzamidoanilino]ethyl acetate;methyl 3-(N-methylanilino)propanoate
CID 67571780
3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 58297480
3-benzamido-N,N-dibutylbenzamide
CID 4270775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate?
The IUPAC name of methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate (CID 58297491) is methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate.
What is the SMILES notation for methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate?
The canonical SMILES for methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate is COC(=O)CCN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate?
The InChIKey is OAWZVMIFIUTPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F7N2O4/c1-17-14-21(27(30,28(31,32)33)29(34,35)36)15-18(2)24(17)38(13-12-23(39)42-3)26(41)20-10-7-11-22(16-20)37-25(40)19-8-5-4-6-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,37,40).
What are the key properties of methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate?
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate has a molecular weight of 598.52 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate is sourced from PubChem (CID 58297491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).