methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate

C29H29F3N2O4 — CID 146384091

IUPACmethyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate
SMILESCOC(=O)CN(C(=O)c1ccccc1)c1cccc(C(=O)N(C)c2c(C)cc(C(F)(CF)CF)cc2C)c1
InChIInChI=1S/C29H29F3N2O4/c1-19-13-23(29(32,17-30)18-31)14-20(2)26(19)33(3)27(36)22-11-8-12-24(15-22)34(16-25(35)38-4)28(37)21-9-6-5-7-10-21/h5-15H,16-18H2,1-4H3
InChIKeyXWJMQBWOMGZDPC-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.50
Rot. Bonds9

About methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate

methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate (PubChem CID 146384091) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate
PubChem CID146384091
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Namemethyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate
SMILESCOC(=O)CN(C(=O)c1ccccc1)c1cccc(C(=O)N(C)c2c(C)cc(C(F)(CF)CF)cc2C)c1
InChIInChI=1S/C29H29F3N2O4/c1-19-13-23(29(32,17-30)18-31)14-20(2)26(19)33(3)27(36)22-11-8-12-24(15-22)34(16-25(35)38-4)28(37)21-9-6-5-7-10-21/h5-15H,16-18H2,1-4H3
InChIKeyXWJMQBWOMGZDPC-UHFFFAOYSA-N
XLogP5.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate with MolForge

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Related Compounds

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-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 158140022
3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide
CID 87301311
3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid
CID 146384066
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
CID 58297491
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269
N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
CID 68723005
ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide
CID 161374433
2-(N-(3-methylbenzoyl)anilino)acetic acid
CID 28765017
methyl 2-[benzoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
CID 569393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate?
The IUPAC name of methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate (CID 146384091) is methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate.
What is the SMILES notation for methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate?
The canonical SMILES for methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate is COC(=O)CN(C(=O)c1ccccc1)c1cccc(C(=O)N(C)c2c(C)cc(C(F)(CF)CF)cc2C)c1.
What is the InChIKey of methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate?
The InChIKey is XWJMQBWOMGZDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-19-13-23(29(32,17-30)18-31)14-20(2)26(19)33(3)27(36)22-11-8-12-24(15-22)34(16-25(35)38-4)28(37)21-9-6-5-7-10-21/h5-15H,16-18H2,1-4H3.
What are the key properties of methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate?
methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate has a molecular weight of 526.56 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate is sourced from PubChem (CID 146384091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).