methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate

C35H31ClF6N2O5S — CID 11251201

IUPACmethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(N(C)C)c(C(F)(F)F)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H31ClF6N2O5S/c1-43(2)31-15-13-27(20-29(31)35(40,41)42)50(47,48)44(21-23-12-14-30(36)28(17-23)34(37,38)39)26-11-7-10-24(18-26)32(45)19-25(33(46)49-3)16-22-8-5-4-6-9-22/h4-15,17-18,20,25H,16,19,21H2,1-3H3
InChIKeyGJZRYOFRLHZQAF-UHFFFAOYSA-N
MW741.15 g/mol
LogP8.44
Rot. Bonds12

About methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate

methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate (PubChem CID 11251201) has the molecular formula C35H31ClF6N2O5S and a molecular weight of 741.15 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate
PubChem CID11251201
Molecular FormulaC35H31ClF6N2O5S
Molecular Weight741.15 g/mol
Exact Mass740.15
IUPAC Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(N(C)C)c(C(F)(F)F)c2)c1)Cc1ccccc1
InChIInChI=1S/C35H31ClF6N2O5S/c1-43(2)31-15-13-27(20-29(31)35(40,41)42)50(47,48)44(21-23-12-14-30(36)28(17-23)34(37,38)39)26-11-7-10-24(18-26)32(45)19-25(33(46)49-3)16-22-8-5-4-6-9-22/h4-15,17-18,20,25H,16,19,21H2,1-3H3
InChIKeyGJZRYOFRLHZQAF-UHFFFAOYSA-N
XLogP8.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.15
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate (CID 11251201) is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(N(C)C)c(C(F)(F)F)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate?
The InChIKey is GJZRYOFRLHZQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF6N2O5S/c1-43(2)31-15-13-27(20-29(31)35(40,41)42)50(47,48)44(21-23-12-14-30(36)28(17-23)34(37,38)39)26-11-7-10-24(18-26)32(45)19-25(33(46)49-3)16-22-8-5-4-6-9-22/h4-15,17-18,20,25H,16,19,21H2,1-3H3.
What are the key properties of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate has a molecular weight of 741.15 g/mol, XLogP of 8.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11251201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).