(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C19H14F3N3O3 — CID 108826184

IUPAC(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)14-2-1-3-15(7-14)25-18(26)13(8-23)10-24-9-12-4-5-16-17(6-12)28-11-27-16/h1-7,10,24H,9,11H2,(H,25,26)/b13-10-
InChIKeyONMPQYXIRYINGJ-RAXLEYEMSA-N
MW389.33 g/mol
LogP3.57
Rot. Bonds5

About (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826184) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826184
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)14-2-1-3-15(7-14)25-18(26)13(8-23)10-24-9-12-4-5-16-17(6-12)28-11-27-16/h1-7,10,24H,9,11H2,(H,25,26)/b13-10-
InChIKeyONMPQYXIRYINGJ-RAXLEYEMSA-N
XLogP3.57
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853304
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827303
(Z)-N-(4-aminophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
CID 108817982
(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826261
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825066
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822457
(Z)-N-(4-amino-2-chlorophenyl)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyanoprop-2-enamide
CID 108859341
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826308
(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 17264983
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826164
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826184) is (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ONMPQYXIRYINGJ-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c20-19(21,22)14-2-1-3-15(7-14)25-18(26)13(8-23)10-24-9-12-4-5-16-17(6-12)28-11-27-16/h1-7,10,24H,9,11H2,(H,25,26)/b13-10-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 389.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).