(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide

C18H20ClF3N2O3S — CID 56520802

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NC1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C18H20ClF3N2O3S/c19-14-5-4-13(18(20,21)22)9-12(14)3-6-17(25)23-15-10-28(26,27)11-16(15)24-7-1-2-8-24/h3-6,9,15-16H,1-2,7-8,10-11H2,(H,23,25)/b6-3+
InChIKeyQCUUSSDOVWYPED-ZZXKWVIFSA-N
MW436.88 g/mol
LogP2.75
Rot. Bonds4

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide (PubChem CID 56520802) has the molecular formula C18H20ClF3N2O3S and a molecular weight of 436.88 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
PubChem CID56520802
Molecular FormulaC18H20ClF3N2O3S
Molecular Weight436.88 g/mol
Exact Mass436.08
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NC1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C18H20ClF3N2O3S/c19-14-5-4-13(18(20,21)22)9-12(14)3-6-17(25)23-15-10-28(26,27)11-16(15)24-7-1-2-8-24/h3-6,9,15-16H,1-2,7-8,10-11H2,(H,23,25)/b6-3+
InChIKeyQCUUSSDOVWYPED-ZZXKWVIFSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide (CID 56520802) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NC1CS(=O)(=O)CC1N1CCCC1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
The InChIKey is QCUUSSDOVWYPED-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H20ClF3N2O3S/c19-14-5-4-13(18(20,21)22)9-12(14)3-6-17(25)23-15-10-28(26,27)11-16(15)24-7-1-2-8-24/h3-6,9,15-16H,1-2,7-8,10-11H2,(H,23,25)/b6-3+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide has a molecular weight of 436.88 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 56520802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).