3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H27F3N2O4 — CID 146062393

IUPAC3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)Nc2ccc(C3(C(=O)NCCc4ccccc4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O2.C2HF3O2/c1-19-6-5-9-21(18-19)24(29)28-23-12-10-22(11-13-23)26(15-16-26)25(30)27-17-14-20-7-3-2-4-8-20;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H,27,30)(H,28,29);(H,6,7)
InChIKeyAWVZIPNRLFTTRB-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.27
Rot. Bonds7

About 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062393) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID146062393
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)Nc2ccc(C3(C(=O)NCCc4ccccc4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O2.C2HF3O2/c1-19-6-5-9-21(18-19)24(29)28-23-12-10-22(11-13-23)26(15-16-26)25(30)27-17-14-20-7-3-2-4-8-20;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H,27,30)(H,28,29);(H,6,7)
InChIKeyAWVZIPNRLFTTRB-UHFFFAOYSA-N
XLogP5.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[4-[1-(3-methylbutylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50822430
3-methyl-N-[4-[1-(propylcarbamoyl)cyclohexyl]phenyl]benzamide
CID 46384080
2-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821534
4-chloro-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821648
N-[4-[1-(cyclohexylmethylcarbamoyl)cyclopropyl]phenyl]-3-methylbenzamide
CID 50821467
N-[4-[1-(propylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821604
N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
CID 146062423
1-[4-(2,2-dimethylpropanoylamino)phenyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 20972775
3-methyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4288383
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062340
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922
3-chloro-N-[4-[1-(ethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821535

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 146062393) is 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)Nc2ccc(C3(C(=O)NCCc4ccccc4)CC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AWVZIPNRLFTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2.C2HF3O2/c1-19-6-5-9-21(18-19)24(29)28-23-12-10-22(11-13-23)26(15-16-26)25(30)27-17-14-20-7-3-2-4-8-20;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H,27,30)(H,28,29);(H,6,7).
What are the key properties of 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[1-(2-phenylethylcarbamoyl)cyclopropyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).