methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate

C18H11F6NO4S — CID 531428

IUPACmethyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate
SMILESCOC(=O)C(CSC(=O)c1ccc(F)c(F)c1F)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H11F6NO4S/c1-29-17(27)11(25-16(26)7-2-4-9(19)14(23)12(7)21)6-30-18(28)8-3-5-10(20)15(24)13(8)22/h2-5,11H,6H2,1H3,(H,25,26)
InChIKeyVRQOUSHWGOOMRB-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate

methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate (PubChem CID 531428) has the molecular formula C18H11F6NO4S and a molecular weight of 451.34 g/mol. Its IUPAC name is methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate
PubChem CID531428
Molecular FormulaC18H11F6NO4S
Molecular Weight451.34 g/mol
Exact Mass451.03
IUPAC Namemethyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate
SMILESCOC(=O)C(CSC(=O)c1ccc(F)c(F)c1F)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H11F6NO4S/c1-29-17(27)11(25-16(26)7-2-4-9(19)14(23)12(7)21)6-30-18(28)8-3-5-10(20)15(24)13(8)22/h2-5,11H,6H2,1H3,(H,25,26)
InChIKeyVRQOUSHWGOOMRB-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
CID 531403
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
CID 79754946
N-(1-aminopentan-3-yl)-2,3,4-trifluorobenzamide
CID 79749483
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
methyl 6-amino-2-[(2,4-dichlorobenzoyl)amino]-6-oxohexanoate
CID 54120863
2,3,4-trifluoro-N-(4-hydroxypentan-2-yl)benzamide
CID 113376547
methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
CID 44516254
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
methyl 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 531421
2,3,4-trifluoro-N-(1-hydroxypropan-2-yloxy)benzamide
CID 87972282
[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
CID 22212268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate?
The IUPAC name of methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate (CID 531428) is methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate is COC(=O)C(CSC(=O)c1ccc(F)c(F)c1F)NC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate?
The InChIKey is VRQOUSHWGOOMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO4S/c1-29-17(27)11(25-16(26)7-2-4-9(19)14(23)12(7)21)6-30-18(28)8-3-5-10(20)15(24)13(8)22/h2-5,11H,6H2,1H3,(H,25,26).
What are the key properties of methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate?
methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate has a molecular weight of 451.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate is sourced from PubChem (CID 531428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).