ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

C19H19F3N2O3S — CID 86973705

IUPACethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC)C(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N2O3S/c1-3-24(15-8-6-5-7-14(15)18(26)27-4-2)17(25)12-28-16-10-9-13(11-23-16)19(20,21)22/h5-11H,3-4,12H2,1-2H3
InChIKeyVHYBIVNMQJKPTI-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.42
Rot. Bonds7

About ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 86973705) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID86973705
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC)C(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N2O3S/c1-3-24(15-8-6-5-7-14(15)18(26)27-4-2)17(25)12-28-16-10-9-13(11-23-16)19(20,21)22/h5-11H,3-4,12H2,1-2H3
InChIKeyVHYBIVNMQJKPTI-UHFFFAOYSA-N
XLogP4.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78796903
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802341
N-methyl-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134005894
2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 41481145
ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 2821417
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 56827708
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134029085
1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802334
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 86973705) is ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1N(CC)C(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is VHYBIVNMQJKPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-3-24(15-8-6-5-7-14(15)18(26)27-4-2)17(25)12-28-16-10-9-13(11-23-16)19(20,21)22/h5-11H,3-4,12H2,1-2H3.
What are the key properties of ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 412.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 86973705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).