propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate

C18H16ClF3N2O3S — CID 4284640

IUPACpropan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2O3S/c1-10(2)27-17(26)12-4-3-7-23-16(12)28-9-15(25)24-14-6-5-11(8-13(14)19)18(20,21)22/h3-8,10H,9H2,1-2H3,(H,24,25)
InChIKeyRZOBSVPTCOZHEA-UHFFFAOYSA-N
MW432.85 g/mol
LogP5.05
Rot. Bonds6

About propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate

propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 4284640) has the molecular formula C18H16ClF3N2O3S and a molecular weight of 432.85 g/mol. Its IUPAC name is propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID4284640
Molecular FormulaC18H16ClF3N2O3S
Molecular Weight432.85 g/mol
Exact Mass432.05
IUPAC Namepropan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2O3S/c1-10(2)27-17(26)12-4-3-7-23-16(12)28-9-15(25)24-14-6-5-11(8-13(14)19)18(20,21)22/h3-8,10H,9H2,1-2H3,(H,24,25)
InChIKeyRZOBSVPTCOZHEA-UHFFFAOYSA-N
XLogP5.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 4284640) is propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is RZOBSVPTCOZHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3S/c1-10(2)27-17(26)12-4-3-7-23-16(12)28-9-15(25)24-14-6-5-11(8-13(14)19)18(20,21)22/h3-8,10H,9H2,1-2H3,(H,24,25).
What are the key properties of propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 432.85 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4284640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).