benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate

C37H34ClF5N2O5S — CID 158884071

IUPACbenzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate
SMILESCc1ccc(CN(C(=O)CNCc2ccc(Cl)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.Fc1c(F)c(F)c(S)c(F)c1F.O.O
InChIInChI=1S/C31H29ClN2O3.C6HF5S.2H2O/c1-23-7-9-25(10-8-23)21-34(30(35)20-33-19-24-11-15-28(32)16-12-24)29-17-13-27(14-18-29)31(36)37-22-26-5-3-2-4-6-26;7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2-18,33H,19-22H2,1H3;12H;2*1H2
InChIKeyWQQITKKMSVRUBW-UHFFFAOYSA-N
MW749.20 g/mol
LogP7.35
Rot. Bonds10

About benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate

benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate (PubChem CID 158884071) has the molecular formula C37H34ClF5N2O5S and a molecular weight of 749.20 g/mol. Its IUPAC name is benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate.

Molecular Properties

Compound Namebenzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate
PubChem CID158884071
Molecular FormulaC37H34ClF5N2O5S
Molecular Weight749.20 g/mol
Exact Mass748.18
IUPAC Namebenzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate
SMILESCc1ccc(CN(C(=O)CNCc2ccc(Cl)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.Fc1c(F)c(F)c(S)c(F)c1F.O.O
InChIInChI=1S/C31H29ClN2O3.C6HF5S.2H2O/c1-23-7-9-25(10-8-23)21-34(30(35)20-33-19-24-11-15-28(32)16-12-24)29-17-13-27(14-18-29)31(36)37-22-26-5-3-2-4-6-26;7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2-18,33H,19-22H2,1H3;12H;2*1H2
InChIKeyWQQITKKMSVRUBW-UHFFFAOYSA-N
XLogP7.35
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.20
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate
CID 129012753
benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate
CID 123721937
2-chloro-N-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 39443965
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
N-benzyl-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-4-chlorobenzamide
CID 46045826
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
2-[(4-chlorophenyl)methylamino]-N-ethyl-N-(3-methylphenyl)acetamide
CID 108998199
2-amino-N-[(4-chlorophenyl)methyl]-N-phenylacetamide
CID 39373717
benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate
CID 165152868
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[(4-tert-butylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoate
CID 175038903

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate?
The IUPAC name of benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate (CID 158884071) is benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate.
What is the SMILES notation for benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate?
The canonical SMILES for benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate is Cc1ccc(CN(C(=O)CNCc2ccc(Cl)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.Fc1c(F)c(F)c(S)c(F)c1F.O.O.
What is the InChIKey of benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate?
The InChIKey is WQQITKKMSVRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O3.C6HF5S.2H2O/c1-23-7-9-25(10-8-23)21-34(30(35)20-33-19-24-11-15-28(32)16-12-24)29-17-13-27(14-18-29)31(36)37-22-26-5-3-2-4-6-26;7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2-18,33H,19-22H2,1H3;12H;2*1H2.
What are the key properties of benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate?
benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate has a molecular weight of 749.20 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate is sourced from PubChem (CID 158884071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).