methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate

C18H21ClF3N3O4S — CID 19815454

IUPACmethyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H21ClF3N3O4S/c1-3-4-5-15-23-17(19)14(10-16(26)29-2)25(15)11-12-6-8-13(9-7-12)24-30(27,28)18(20,21)22/h6-9,24H,3-5,10-11H2,1-2H3
InChIKeySXEWQLHTVROZQE-UHFFFAOYSA-N
MW467.90 g/mol
LogP3.90
Rot. Bonds9

About methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate

methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate (PubChem CID 19815454) has the molecular formula C18H21ClF3N3O4S and a molecular weight of 467.90 g/mol. Its IUPAC name is methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate
PubChem CID19815454
Molecular FormulaC18H21ClF3N3O4S
Molecular Weight467.90 g/mol
Exact Mass467.09
IUPAC Namemethyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H21ClF3N3O4S/c1-3-4-5-15-23-17(19)14(10-16(26)29-2)25(15)11-12-6-8-13(9-7-12)24-30(27,28)18(20,21)22/h6-9,24H,3-5,10-11H2,1-2H3
InChIKeySXEWQLHTVROZQE-UHFFFAOYSA-N
XLogP3.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
CID 15356437
ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate
CID 19797537
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 54133704
N-(4-butylphenyl)-4-(trifluoromethylsulfonylamino)benzamide
CID 20630469
2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid
CID 19799002
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468
2-[2-butyl-5-chloro-3-[(2-propoxyphenyl)methyl]imidazol-4-yl]acetic acid
CID 20521508
tert-butyl N-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15159736
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate (CID 19815454) is methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate is CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate?
The InChIKey is SXEWQLHTVROZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O4S/c1-3-4-5-15-23-17(19)14(10-16(26)29-2)25(15)11-12-6-8-13(9-7-12)24-30(27,28)18(20,21)22/h6-9,24H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate?
methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate has a molecular weight of 467.90 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate is sourced from PubChem (CID 19815454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).