benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate

C37H28F6N2O4S — CID 139539445

IUPACbenzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H28F6N2O4S/c1-44(50-36-34(42)32(40)31(39)33(41)35(36)43)20-30(46)45(19-23-12-14-26(38)15-13-23)27-16-17-28(37(47)49-22-25-10-6-3-7-11-25)29(18-27)48-21-24-8-4-2-5-9-24/h2-18H,19-22H2,1H3
InChIKeyOJDPOFBMSXXBIW-UHFFFAOYSA-N
MW710.70 g/mol
LogP8.63
Rot. Bonds13

About benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate

benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate (PubChem CID 139539445) has the molecular formula C37H28F6N2O4S and a molecular weight of 710.70 g/mol. Its IUPAC name is benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
PubChem CID139539445
Molecular FormulaC37H28F6N2O4S
Molecular Weight710.70 g/mol
Exact Mass710.17
IUPAC Namebenzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H28F6N2O4S/c1-44(50-36-34(42)32(40)31(39)33(41)35(36)43)20-30(46)45(19-23-12-14-26(38)15-13-23)27-16-17-28(37(47)49-22-25-10-6-3-7-11-25)29(18-27)48-21-24-8-4-2-5-9-24/h2-18H,19-22H2,1H3
InChIKeyOJDPOFBMSXXBIW-UHFFFAOYSA-N
XLogP8.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
CID 126744074
benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 118554196
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid;ethane
CID 142404591
benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
CID 139539505
4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid
CID 139539507
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
CID 142404669
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride
CID 142404731

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate (CID 139539445) is benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate is CN(CC(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c1)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The InChIKey is OJDPOFBMSXXBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F6N2O4S/c1-44(50-36-34(42)32(40)31(39)33(41)35(36)43)20-30(46)45(19-23-12-14-26(38)15-13-23)27-16-17-28(37(47)49-22-25-10-6-3-7-11-25)29(18-27)48-21-24-8-4-2-5-9-24/h2-18H,19-22H2,1H3.
What are the key properties of benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate?
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate has a molecular weight of 710.70 g/mol, XLogP of 8.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 139539445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).