3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide

C17H15ClF3NO2 — CID 75981221

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(CN(C)C(=O)C=Cc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C17H15ClF3NO2/c1-11-3-6-13(24-11)10-22(2)16(23)8-5-12-4-7-15(18)14(9-12)17(19,20)21/h3-9H,10H2,1-2H3
InChIKeyUEKBDYDIDIEYQK-UHFFFAOYSA-N
MW357.76 g/mol
LogP4.93
Rot. Bonds4

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide (PubChem CID 75981221) has the molecular formula C17H15ClF3NO2 and a molecular weight of 357.76 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
PubChem CID75981221
Molecular FormulaC17H15ClF3NO2
Molecular Weight357.76 g/mol
Exact Mass357.07
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(CN(C)C(=O)C=Cc2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C17H15ClF3NO2/c1-11-3-6-13(24-11)10-22(2)16(23)8-5-12-4-7-15(18)14(9-12)17(19,20)21/h3-9H,10H2,1-2H3
InChIKeyUEKBDYDIDIEYQK-UHFFFAOYSA-N
XLogP4.93
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966787
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846661
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 56810298
3-(furan-2-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 102603432
3-(4-butoxy-3-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 75981223
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75868911
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 18863191
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 46647899
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115605710
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide (CID 75981221) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide is Cc1ccc(CN(C)C(=O)C=Cc2ccc(Cl)c(C(F)(F)F)c2)o1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The InChIKey is UEKBDYDIDIEYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2/c1-11-3-6-13(24-11)10-22(2)16(23)8-5-12-4-7-15(18)14(9-12)17(19,20)21/h3-9H,10H2,1-2H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide has a molecular weight of 357.76 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 75981221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).