methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate

C16H16BrClF3NO4 — CID 58052049

IUPACmethyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate
SMILESCOC(=O)C(C)(NC(=O)Cc1c(Cl)cc(OC(F)(F)F)cc1Br)C1CC1
InChIInChI=1S/C16H16BrClF3NO4/c1-15(8-3-4-8,14(24)25-2)22-13(23)7-10-11(17)5-9(6-12(10)18)26-16(19,20)21/h5-6,8H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyIYTXGVAEGBPGEL-UHFFFAOYSA-N
MW458.66 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate

methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate (PubChem CID 58052049) has the molecular formula C16H16BrClF3NO4 and a molecular weight of 458.66 g/mol. Its IUPAC name is methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate
PubChem CID58052049
Molecular FormulaC16H16BrClF3NO4
Molecular Weight458.66 g/mol
Exact Mass456.99
IUPAC Namemethyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate
SMILESCOC(=O)C(C)(NC(=O)Cc1c(Cl)cc(OC(F)(F)F)cc1Br)C1CC1
InChIInChI=1S/C16H16BrClF3NO4/c1-15(8-3-4-8,14(24)25-2)22-13(23)7-10-11(17)5-9(6-12(10)18)26-16(19,20)21/h5-6,8H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyIYTXGVAEGBPGEL-UHFFFAOYSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoate
CID 15767417
methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-cyclohexylpropanoate
CID 23374248
methyl 2-cyclohexyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoate
CID 15767416
1,2-dibromo-3-chloro-5-(trifluoromethoxy)benzene
CID 171006403
(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
CID 57423524
2-amino-3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]propan-1-ol
CID 170893686
2-(2-chloro-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110769934
tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 172574070
1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168709677
2-bromo-6-methoxy-4-(trifluoromethoxy)phenol
CID 131277927
methyl 2-cyclopropyl-2-(cyclopropylmethylamino)propanoate
CID 61001123
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-4-(trifluoromethoxy)benzamide
CID 95986148

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate?
The IUPAC name of methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate (CID 58052049) is methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate.
What is the SMILES notation for methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate?
The canonical SMILES for methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate is COC(=O)C(C)(NC(=O)Cc1c(Cl)cc(OC(F)(F)F)cc1Br)C1CC1.
What is the InChIKey of methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate?
The InChIKey is IYTXGVAEGBPGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClF3NO4/c1-15(8-3-4-8,14(24)25-2)22-13(23)7-10-11(17)5-9(6-12(10)18)26-16(19,20)21/h5-6,8H,3-4,7H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate?
methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate has a molecular weight of 458.66 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]acetyl]amino]-2-cyclopropylpropanoate is sourced from PubChem (CID 58052049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).