benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen

C41H32F10N2O8 — CID 157205663

IUPACbenzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen
SMILESCCOc1ccc(C(=O)Nc2cc(F)c(C(=O)O)c(F)c2)cc1C(F)(F)F.CCOc1ccc(C(=O)Nc2cc(F)c(C(=O)OCc3ccccc3)c(F)c2)cc1C(F)(F)F.[H][H]
InChIInChI=1S/C24H18F5NO4.C17H12F5NO4.H2/c1-2-33-20-9-8-15(10-17(20)24(27,28)29)22(31)30-16-11-18(25)21(19(26)12-16)23(32)34-13-14-6-4-3-5-7-14;1-2-27-13-4-3-8(5-10(13)17(20,21)22)15(24)23-9-6-11(18)14(16(25)26)12(19)7-9;/h3-12H,2,13H2,1H3,(H,30,31);3-7H,2H2,1H3,(H,23,24)(H,25,26);1H
InChIKeyARIBPLFBHKPOGV-UHFFFAOYSA-N
MW870.69 g/mol
LogP10.57
Rot. Bonds12

About benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen

benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen (PubChem CID 157205663) has the molecular formula C41H32F10N2O8 and a molecular weight of 870.69 g/mol. Its IUPAC name is benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen
PubChem CID157205663
Molecular FormulaC41H32F10N2O8
Molecular Weight870.69 g/mol
Exact Mass870.20
IUPAC Namebenzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen
SMILESCCOc1ccc(C(=O)Nc2cc(F)c(C(=O)O)c(F)c2)cc1C(F)(F)F.CCOc1ccc(C(=O)Nc2cc(F)c(C(=O)OCc3ccccc3)c(F)c2)cc1C(F)(F)F.[H][H]
InChIInChI=1S/C24H18F5NO4.C17H12F5NO4.H2/c1-2-33-20-9-8-15(10-17(20)24(27,28)29)22(31)30-16-11-18(25)21(19(26)12-16)23(32)34-13-14-6-4-3-5-7-14;1-2-27-13-4-3-8(5-10(13)17(20,21)22)15(24)23-9-6-11(18)14(16(25)26)12(19)7-9;/h3-12H,2,13H2,1H3,(H,30,31);3-7H,2H2,1H3,(H,23,24)(H,25,26);1H
InChIKeyARIBPLFBHKPOGV-UHFFFAOYSA-N
XLogP10.57
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.69
LogP ≤ 510.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen with MolForge

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Related Compounds

4-ethoxy-3-phenylmethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5002030
N-(4-benzamido-2,5-diethoxyphenyl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 60594400
4-ethoxy-3-methyl-N-(4-phenylmethoxyphenyl)benzamide
CID 30147613
3-ethoxy-N-(4-methylphenyl)-4-phenylmethoxybenzamide
CID 126086097
3-ethoxy-N-(3-hydroxyphenyl)-4-phenylmethoxybenzamide
CID 126089788
3-ethoxy-4-[(4-methylphenyl)methoxy]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3450576
N-(3,4-difluorophenyl)-3,4-diethoxybenzamide
CID 3371741
N-[4-(ethoxymethyl)phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 166220547
N-(3-chlorophenyl)-3-ethoxy-4-phenylmethoxybenzamide
CID 2192184
4-(aminomethyl)-N-(4-ethoxy-3-fluorophenyl)benzamide
CID 115733832
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
4-(difluoromethoxy)-3-ethoxy-N-phenylbenzamide
CID 3461612

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen?
The IUPAC name of benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen (CID 157205663) is benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen.
What is the SMILES notation for benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen?
The canonical SMILES for benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen is CCOc1ccc(C(=O)Nc2cc(F)c(C(=O)O)c(F)c2)cc1C(F)(F)F.CCOc1ccc(C(=O)Nc2cc(F)c(C(=O)OCc3ccccc3)c(F)c2)cc1C(F)(F)F.[H][H].
What is the InChIKey of benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen?
The InChIKey is ARIBPLFBHKPOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO4.C17H12F5NO4.H2/c1-2-33-20-9-8-15(10-17(20)24(27,28)29)22(31)30-16-11-18(25)21(19(26)12-16)23(32)34-13-14-6-4-3-5-7-14;1-2-27-13-4-3-8(5-10(13)17(20,21)22)15(24)23-9-6-11(18)14(16(25)26)12(19)7-9;/h3-12H,2,13H2,1H3,(H,30,31);3-7H,2H2,1H3,(H,23,24)(H,25,26);1H.
What are the key properties of benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen?
benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen has a molecular weight of 870.69 g/mol, XLogP of 10.57, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoate;4-[[4-ethoxy-3-(trifluoromethyl)benzoyl]amino]-2,6-difluorobenzoic acid;molecular hydrogen is sourced from PubChem (CID 157205663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).