N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide

C28H29F3N2O2Si — CID 67212387

IUPACN-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ncc(C#C[Si](C)(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C28H29F3N2O2Si/c1-20(34)33(18-21-9-7-6-8-10-21)19-23-16-24(28(29,30)31)11-12-25(23)26-15-22(13-14-36(3,4)5)17-32-27(26)35-2/h6-12,15-17H,18-19H2,1-5H3
InChIKeyFTMJURWLDPFQMV-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.55
Rot. Bonds6

About N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide

N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 67212387) has the molecular formula C28H29F3N2O2Si and a molecular weight of 510.63 g/mol. Its IUPAC name is N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID67212387
Molecular FormulaC28H29F3N2O2Si
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC NameN-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOc1ncc(C#C[Si](C)(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C28H29F3N2O2Si/c1-20(34)33(18-21-9-7-6-8-10-21)19-23-16-24(28(29,30)31)11-12-25(23)26-15-22(13-14-36(3,4)5)17-32-27(26)35-2/h6-12,15-17H,18-19H2,1-5H3
InChIKeyFTMJURWLDPFQMV-UHFFFAOYSA-N
XLogP6.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 44539529
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
CID 45138482
2-[3-[2-[[acetyl(carboxymethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607781
ethyl 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-3-yl]acetate
CID 67459069
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
2-[3-[2-[[acetyl-(2-methylpyrimidin-4-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924899
2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 67459166
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 45138630
2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 68614924
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
(2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 68590015

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 67212387) is N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide is COc1ncc(C#C[Si](C)(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O.
What is the InChIKey of N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is FTMJURWLDPFQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2Si/c1-20(34)33(18-21-9-7-6-8-10-21)19-23-16-24(28(29,30)31)11-12-25(23)26-15-22(13-14-36(3,4)5)17-32-27(26)35-2/h6-12,15-17H,18-19H2,1-5H3.
What are the key properties of N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 510.63 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 67212387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).