methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate

C27H26F3NO6 — CID 22135094

IUPACmethyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccccc1C(F)(F)F)N(Cc1ccc(OC)cc1OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H26F3NO6/c1-34-19-12-9-17(10-13-19)25(32)31(16-18-11-14-20(35-2)15-23(18)36-3)24(26(33)37-4)21-7-5-6-8-22(21)27(28,29)30/h5-15,24H,16H2,1-4H3
InChIKeySITSWAWDPHPBLI-UHFFFAOYSA-N
MW517.50 g/mol
LogP5.29
Rot. Bonds9

About methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate

methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate (PubChem CID 22135094) has the molecular formula C27H26F3NO6 and a molecular weight of 517.50 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate
PubChem CID22135094
Molecular FormulaC27H26F3NO6
Molecular Weight517.50 g/mol
Exact Mass517.17
IUPAC Namemethyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccccc1C(F)(F)F)N(Cc1ccc(OC)cc1OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H26F3NO6/c1-34-19-12-9-17(10-13-19)25(32)31(16-18-11-14-20(35-2)15-23(18)36-3)24(26(33)37-4)21-7-5-6-8-22(21)27(28,29)30/h5-15,24H,16H2,1-4H3
InChIKeySITSWAWDPHPBLI-UHFFFAOYSA-N
XLogP5.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-phenylacetate
CID 58997996
2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid
CID 69426829
N-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-4-methoxybenzamide
CID 94816564
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N,2-diphenylacetamide
CID 55471442
tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 22135148
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea
CID 144942805
N-[(2,4-dimethoxyphenyl)methyl]-N,6-dimethyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 39967827
(2R)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 2689336
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 110601493
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 118246686
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzamide
CID 47024721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate (CID 22135094) is methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate is COC(=O)C(c1ccccc1C(F)(F)F)N(Cc1ccc(OC)cc1OC)C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate?
The InChIKey is SITSWAWDPHPBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO6/c1-34-19-12-9-17(10-13-19)25(32)31(16-18-11-14-20(35-2)15-23(18)36-3)24(26(33)37-4)21-7-5-6-8-22(21)27(28,29)30/h5-15,24H,16H2,1-4H3.
What are the key properties of methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate?
methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate has a molecular weight of 517.50 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 22135094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).