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

C34H29ClF6N2O5S — CID 11308610

IUPAC2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)c2cccc(C(=O)CC(Cc3ccccc3)C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C34H29ClF6N2O5S/c1-42(2)30-14-12-26(19-28(30)34(39,40)41)49(47,48)43(20-22-11-13-29(35)27(16-22)33(36,37)38)25-10-6-9-23(17-25)31(44)18-24(32(45)46)15-21-7-4-3-5-8-21/h3-14,16-17,19,24H,15,18,20H2,1-2H3,(H,45,46)
InChIKeyBEWQJYBUCBCAEC-UHFFFAOYSA-N
MW727.12 g/mol
LogP8.36
Rot. Bonds12

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

2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 11308610) has the molecular formula C34H29ClF6N2O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
PubChem CID11308610
Molecular FormulaC34H29ClF6N2O5S
Molecular Weight727.12 g/mol
Exact Mass726.14
IUPAC Name2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)c2cccc(C(=O)CC(Cc3ccccc3)C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C34H29ClF6N2O5S/c1-42(2)30-14-12-26(19-28(30)34(39,40)41)49(47,48)43(20-22-11-13-29(35)27(16-22)33(36,37)38)25-10-6-9-23(17-25)31(44)18-24(32(45)46)15-21-7-4-3-5-8-21/h3-14,16-17,19,24H,15,18,20H2,1-2H3,(H,45,46)
InChIKeyBEWQJYBUCBCAEC-UHFFFAOYSA-N
XLogP8.36
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.12
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
CID 11456753
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 142773342
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535571
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647523
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide
CID 3130598
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505481
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125101518
(2R)-N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094767
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233284
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100632595
2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644252
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100602228

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid (CID 11308610) is 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid is CN(C)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)c2cccc(C(=O)CC(Cc3ccccc3)C(=O)O)c2)cc1C(F)(F)F.
What is the InChIKey of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
The InChIKey is BEWQJYBUCBCAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF6N2O5S/c1-42(2)30-14-12-26(19-28(30)34(39,40)41)49(47,48)43(20-22-11-13-29(35)27(16-22)33(36,37)38)25-10-6-9-23(17-25)31(44)18-24(32(45)46)15-21-7-4-3-5-8-21/h3-14,16-17,19,24H,15,18,20H2,1-2H3,(H,45,46).
What are the key properties of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid?
2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 727.12 g/mol, XLogP of 8.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 11308610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).