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

C34H31ClF4N2O5S — CID 69290016

IUPACmethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]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(F)c2)c1)Cc1ccccc1
InChIInChI=1S/C34H31ClF4N2O5S/c1-40(2)31-15-13-27(20-30(31)36)47(44,45)41(21-23-12-14-29(35)28(17-23)34(37,38)39)26-11-7-10-24(18-26)32(42)19-25(33(43)46-3)16-22-8-5-4-6-9-22/h4-15,17-18,20,25H,16,19,21H2,1-3H3
InChIKeySDPNHPIMDSHECG-UHFFFAOYSA-N
MW691.14 g/mol
LogP7.56
Rot. Bonds12

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

methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate (PubChem CID 69290016) has the molecular formula C34H31ClF4N2O5S and a molecular weight of 691.14 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate
PubChem CID69290016
Molecular FormulaC34H31ClF4N2O5S
Molecular Weight691.14 g/mol
Exact Mass690.16
IUPAC Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]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(F)c2)c1)Cc1ccccc1
InChIInChI=1S/C34H31ClF4N2O5S/c1-40(2)31-15-13-27(20-30(31)36)47(44,45)41(21-23-12-14-29(35)28(17-23)34(37,38)39)26-11-7-10-24(18-26)32(42)19-25(33(43)46-3)16-22-8-5-4-6-9-22/h4-15,17-18,20,25H,16,19,21H2,1-3H3
InChIKeySDPNHPIMDSHECG-UHFFFAOYSA-N
XLogP7.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
CID 11250988
Methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoate
CID 11251201
Methyl 2-benzyl-4-[3-[[4-(dimethylamino)-3-fluorophenyl]sulfonyl-(naphthalen-2-ylmethyl)amino]phenyl]-4-oxobutanoate
CID 11285120
2-Benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
CID 11308610
Methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
CID 11388261
Methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoate
CID 11422528
Methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
CID 11456753
2-Benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-naphthalen-2-ylsulfonylamino]phenyl]-4-oxobutanoic acid
CID 69290396
2-Benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
CID 87769347
2-Benzyl-4-[3-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-difluorophenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
CID 87928902
Methyl 2-benzyl-4-[3-[(3,4-dichlorophenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
CID 69291945

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate (CID 69290016) is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]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(F)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate?
The InChIKey is SDPNHPIMDSHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF4N2O5S/c1-40(2)31-15-13-27(20-30(31)36)47(44,45)41(21-23-12-14-29(35)28(17-23)34(37,38)39)26-11-7-10-24(18-26)32(42)19-25(33(43)46-3)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-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate has a molecular weight of 691.14 g/mol, XLogP of 7.56, 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-fluorophenyl]sulfonylamino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 69290016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).