(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

C20H16F3NO — CID 24676762

IUPAC(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO/c1-15-6-2-3-9-17(15)11-12-19(25)24-13-5-8-16-7-4-10-18(14-16)20(21,22)23/h2-4,6-7,9-12,14H,13H2,1H3,(H,24,25)/b12-11+
InChIKeyDOKFRLLVSJNDMU-VAWYXSNFSA-N
MW343.35 g/mol
LogP4.19
Rot. Bonds3

About (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (PubChem CID 24676762) has the molecular formula C20H16F3NO and a molecular weight of 343.35 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
PubChem CID24676762
Molecular FormulaC20H16F3NO
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO/c1-15-6-2-3-9-17(15)11-12-19(25)24-13-5-8-16-7-4-10-18(14-16)20(21,22)23/h2-4,6-7,9-12,14H,13H2,1H3,(H,24,25)/b12-11+
InChIKeyDOKFRLLVSJNDMU-VAWYXSNFSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676799
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676756
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
2-(2-methylphenoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550577
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676759
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
(E)-3-naphthalen-1-yl-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669101
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (CID 24676762) is (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is Cc1ccccc1/C=C/C(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The InChIKey is DOKFRLLVSJNDMU-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H16F3NO/c1-15-6-2-3-9-17(15)11-12-19(25)24-13-5-8-16-7-4-10-18(14-16)20(21,22)23/h2-4,6-7,9-12,14H,13H2,1H3,(H,24,25)/b12-11+.
What are the key properties of (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide has a molecular weight of 343.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is sourced from PubChem (CID 24676762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).