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

C24H22F3N3O3 — CID 135600585

IUPAC(E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)17-6-3-5-16(13-17)10-11-22(31)30(14-18-7-4-12-33-18)15-21-28-20-9-2-1-8-19(20)23(32)29-21/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,28,29,32)/b11-10+
InChIKeyVPKPPSSJEXZBSN-ZHACJKMWSA-N
MW457.45 g/mol
LogP4.16
Rot. Bonds6

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

(E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 135600585) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID135600585
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)17-6-3-5-16(13-17)10-11-22(31)30(14-18-7-4-12-33-18)15-21-28-20-9-2-1-8-19(20)23(32)29-21/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,28,29,32)/b11-10+
InChIKeyVPKPPSSJEXZBSN-ZHACJKMWSA-N
XLogP4.16
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 135600585) is (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(C(F)(F)F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1.
What is the InChIKey of (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VPKPPSSJEXZBSN-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)17-6-3-5-16(13-17)10-11-22(31)30(14-18-7-4-12-33-18)15-21-28-20-9-2-1-8-19(20)23(32)29-21/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,28,29,32)/b11-10+.
What are the key properties of (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 457.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 135600585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).