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

C25H20F3N3O4S — CID 4179349

IUPACethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C25H20F3N3O4S/c1-3-35-24(33)16-4-8-17(9-5-16)30-22(32)14-36-23-19(13-29)20(25(26,27)28)12-21(31-23)15-6-10-18(34-2)11-7-15/h4-12H,3,14H2,1-2H3,(H,30,32)
InChIKeyVIPGGOFEWMEETJ-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.56
Rot. Bonds8

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

ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4179349) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID4179349
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC Nameethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C25H20F3N3O4S/c1-3-35-24(33)16-4-8-17(9-5-16)30-22(32)14-36-23-19(13-29)20(25(26,27)28)12-21(31-23)15-6-10-18(34-2)11-7-15/h4-12H,3,14H2,1-2H3,(H,30,32)
InChIKeyVIPGGOFEWMEETJ-UHFFFAOYSA-N
XLogP5.56
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 3858365
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-Methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 661529
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 1050499
2-[3-cyano-4,6-bis(4-methoxyphenyl)pyridin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 1727849
5-cyano-2-methyl-6-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-N,4-diphenylpyridine-3-carboxamide
CID 3113890
2-{[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-phenylacetamide
CID 3408184
Ethyl 4-[({[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 4146227
5-cyano-4-(3,4-dimethoxyphenyl)-6-((2-((4-ethylphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 1603514
2-{[3-Cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-2-phenylacetic acid
CID 16414079
Ethyl {[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 1081224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 4179349) is ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is VIPGGOFEWMEETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S/c1-3-35-24(33)16-4-8-17(9-5-16)30-22(32)14-36-23-19(13-29)20(25(26,27)28)12-21(31-23)15-6-10-18(34-2)11-7-15/h4-12H,3,14H2,1-2H3,(H,30,32).
What are the key properties of ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 515.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).