[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C19H17ClF3N3O5S — CID 2385480

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H17ClF3N3O5S/c20-15-9-13(19(21,22)23)10-24-17(15)25-16(27)11-31-18(28)12-4-3-5-14(8-12)32(29,30)26-6-1-2-7-26/h3-5,8-10H,1-2,6-7,11H2,(H,24,25,27)
InChIKeyCEMRAAYQIWMRKA-UHFFFAOYSA-N
MW491.88 g/mol
LogP3.33
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2385480) has the molecular formula C19H17ClF3N3O5S and a molecular weight of 491.88 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2385480
Molecular FormulaC19H17ClF3N3O5S
Molecular Weight491.88 g/mol
Exact Mass491.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H17ClF3N3O5S/c20-15-9-13(19(21,22)23)10-24-17(15)25-16(27)11-31-18(28)12-4-3-5-14(8-12)32(29,30)26-6-1-2-7-26/h3-5,8-10H,1-2,6-7,11H2,(H,24,25,27)
InChIKeyCEMRAAYQIWMRKA-UHFFFAOYSA-N
XLogP3.33
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46592275
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2385480) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is CEMRAAYQIWMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5S/c20-15-9-13(19(21,22)23)10-24-17(15)25-16(27)11-31-18(28)12-4-3-5-14(8-12)32(29,30)26-6-1-2-7-26/h3-5,8-10H,1-2,6-7,11H2,(H,24,25,27).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 491.88 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2385480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).