(E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C20H20F3NO2 — CID 27006722

IUPAC(E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=C/C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C20H20F3NO2/c1-13-11-17(13)18-9-7-16(26-18)8-10-19(25)24(2)12-14-3-5-15(6-4-14)20(21,22)23/h3-10,13,17H,11-12H2,1-2H3/b10-8+/t13-,17+/m0/s1
InChIKeyGMDCFVLYYICTLY-RHPXVONCSA-N
MW363.38 g/mol
LogP5.09
Rot. Bonds5

About (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

(E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 27006722) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID27006722
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name(E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESC[C@H]1C[C@H]1c1ccc(/C=C/C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C20H20F3NO2/c1-13-11-17(13)18-9-7-16(26-18)8-10-19(25)24(2)12-14-3-5-15(6-4-14)20(21,22)23/h3-10,13,17H,11-12H2,1-2H3/b10-8+/t13-,17+/m0/s1
InChIKeyGMDCFVLYYICTLY-RHPXVONCSA-N
XLogP5.09
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 27006722) is (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is GMDCFVLYYICTLY-RHPXVONCSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-13-11-17(13)18-9-7-16(26-18)8-10-19(25)24(2)12-14-3-5-15(6-4-14)20(21,22)23/h3-10,13,17H,11-12H2,1-2H3/b10-8+/t13-,17+/m0/s1.
What are the key properties of (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 363.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 27006722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).