3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide

C27H26F4N2O2 — CID 142502476

IUPAC3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide
SMILESCc1cccc(CN(C)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2C(C)(C)C=O)c1F
InChIInChI=1S/C27H26F4N2O2/c1-16-6-5-7-18(25(16)31)14-33(4)24-10-17(8-9-21(24)27(2,3)15-34)26(35)32-13-20-22(29)11-19(28)12-23(20)30/h5-12,15H,13-14H2,1-4H3,(H,32,35)
InChIKeyZAJKRPCWLALPPU-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.59
Rot. Bonds8

About 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide

3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide (PubChem CID 142502476) has the molecular formula C27H26F4N2O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide
PubChem CID142502476
Molecular FormulaC27H26F4N2O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide
SMILESCc1cccc(CN(C)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2C(C)(C)C=O)c1F
InChIInChI=1S/C27H26F4N2O2/c1-16-6-5-7-18(25(16)31)14-33(4)24-10-17(8-9-21(24)27(2,3)15-34)26(35)32-13-20-22(29)11-19(28)12-23(20)30/h5-12,15H,13-14H2,1-4H3,(H,32,35)
InChIKeyZAJKRPCWLALPPU-UHFFFAOYSA-N
XLogP5.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
CID 142502722
3-[(4-aminophenyl)methyl-methylamino]-4-[1-[formyl(methyl)amino]ethyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
CID 166997504
3-[ethylcarbamoyl-[(2-fluoro-5-hydroxyphenyl)methyl]amino]-4-methyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide
CID 166997607
3-formamido-4-[[methyl-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]methyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
CID 166997275
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
4-N-(2,6-dimethylphenyl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047191
N-[(2,6-difluorophenyl)methyl]benzamide
CID 68650306
2,3-difluoro-N-[(2-methylphenyl)methyl]benzamide
CID 62649874
N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
CID 89475573
2-[(2-fluoro-N-methylanilino)methyl]benzohydrazide
CID 63585311
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 55687228
3-N-(2,6-difluorophenyl)-1-N-[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054270

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The IUPAC name of 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide (CID 142502476) is 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The canonical SMILES for 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide is Cc1cccc(CN(C)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2C(C)(C)C=O)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The InChIKey is ZAJKRPCWLALPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O2/c1-16-6-5-7-18(25(16)31)14-33(4)24-10-17(8-9-21(24)27(2,3)15-34)26(35)32-13-20-22(29)11-19(28)12-23(20)30/h5-12,15H,13-14H2,1-4H3,(H,32,35).
What are the key properties of 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide has a molecular weight of 486.51 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methylphenyl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide is sourced from PubChem (CID 142502476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).