(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H18F3N3O2 — CID 135821128

IUPAC(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2/c1-2-27(13-18-25-17-6-4-3-5-16(17)20(29)26-18)19(28)12-9-14-7-10-15(11-8-14)21(22,23)24/h3-12H,2,13H2,1H3,(H,25,26,29)/b12-9+
InChIKeyFMODNQKDLGLXMV-FMIVXFBMSA-N
MW401.39 g/mol
LogP4.00
Rot. Bonds5

About (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 135821128) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID135821128
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O2/c1-2-27(13-18-25-17-6-4-3-5-16(17)20(29)26-18)19(28)12-9-14-7-10-15(11-8-14)21(22,23)24/h3-12H,2,13H2,1H3,(H,25,26,29)/b12-9+
InChIKeyFMODNQKDLGLXMV-FMIVXFBMSA-N
XLogP4.00
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135687203
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
(E)-3-(2-ethoxyphenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821194
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 135935998
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135877019
1-ethyl-3-(2-methyl-2-phenylpropyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 136948180
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
CID 135417663
(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135738149
(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 137309635

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 135821128) is (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FMODNQKDLGLXMV-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-2-27(13-18-25-17-6-4-3-5-16(17)20(29)26-18)19(28)12-9-14-7-10-15(11-8-14)21(22,23)24/h3-12H,2,13H2,1H3,(H,25,26,29)/b12-9+.
What are the key properties of (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 401.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 135821128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).