[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C23H20F6N2O4S — CID 16502290

IUPAC[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2O4S/c24-22(25,26)14-9-15(23(27,28)29)11-16(10-14)30-19(32)12-35-21(34)17-5-1-2-6-18(17)36-13-20(33)31-7-3-4-8-31/h1-2,5-6,9-11H,3-4,7-8,12-13H2,(H,30,32)
InChIKeyPQNRAVDPOOLKEP-UHFFFAOYSA-N
MW534.48 g/mol
LogP5.23
Rot. Bonds7

About [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 16502290) has the molecular formula C23H20F6N2O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID16502290
Molecular FormulaC23H20F6N2O4S
Molecular Weight534.48 g/mol
Exact Mass534.10
IUPAC Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2O4S/c24-22(25,26)14-9-15(23(27,28)29)11-16(10-14)30-19(32)12-35-21(34)17-5-1-2-6-18(17)36-13-20(33)31-7-3-4-8-31/h1-2,5-6,9-11H,3-4,7-8,12-13H2,(H,30,32)
InChIKeyPQNRAVDPOOLKEP-UHFFFAOYSA-N
XLogP5.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-iodoanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502259
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 41030457
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 8850407
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 34440758
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065853

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 16502290) is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is PQNRAVDPOOLKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O4S/c24-22(25,26)14-9-15(23(27,28)29)11-16(10-14)30-19(32)12-35-21(34)17-5-1-2-6-18(17)36-13-20(33)31-7-3-4-8-31/h1-2,5-6,9-11H,3-4,7-8,12-13H2,(H,30,32).
What are the key properties of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 534.48 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 16502290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).