ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

C24H17ClF3N3O3S — CID 3708228

IUPACethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C24H17ClF3N3O3S/c1-2-34-23(33)15-5-9-17(10-6-15)30-21(32)13-35-22-18(12-29)19(24(26,27)28)11-20(31-22)14-3-7-16(25)8-4-14/h3-11H,2,13H2,1H3,(H,30,32)
InChIKeyXPNMJPCAEICDDJ-UHFFFAOYSA-N
MW519.93 g/mol
LogP6.20
Rot. Bonds7

About ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3708228) has the molecular formula C24H17ClF3N3O3S and a molecular weight of 519.93 g/mol. Its IUPAC name is ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID3708228
Molecular FormulaC24H17ClF3N3O3S
Molecular Weight519.93 g/mol
Exact Mass519.06
IUPAC Nameethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C24H17ClF3N3O3S/c1-2-34-23(33)15-5-9-17(10-6-15)30-21(32)13-35-22-18(12-29)19(24(26,27)28)11-20(31-22)14-3-7-16(25)8-4-14/h3-11H,2,13H2,1H3,(H,30,32)
InChIKeyXPNMJPCAEICDDJ-UHFFFAOYSA-N
XLogP6.20
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.93
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 3708228) is ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XPNMJPCAEICDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3S/c1-2-34-23(33)15-5-9-17(10-6-15)30-21(32)13-35-22-18(12-29)19(24(26,27)28)11-20(31-22)14-3-7-16(25)8-4-14/h3-11H,2,13H2,1H3,(H,30,32).
What are the key properties of ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 519.93 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3708228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).