methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide

C26H24F3N3O — CID 142291035

IUPACmethane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC.C=CC(=O)Nc1cccc(-c2cc(C(=C/C)/C=C(\C=C)C(F)(F)F)cc3cncnc23)c1
InChIInChI=1S/C25H20F3N3O.CH4/c1-4-16(11-20(5-2)25(26,27)28)18-10-19-14-29-15-30-24(19)22(13-18)17-8-7-9-21(12-17)31-23(32)6-3;/h4-15H,2-3H2,1H3,(H,31,32);1H4/b16-4+,20-11+;
InChIKeyNQEKFPAJYZMEAU-AVCMVBOUSA-N
MW451.49 g/mol
LogP7.14
Rot. Bonds6

About methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide

methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 142291035) has the molecular formula C26H24F3N3O and a molecular weight of 451.49 g/mol. Its IUPAC name is methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Namemethane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID142291035
Molecular FormulaC26H24F3N3O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Namemethane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC.C=CC(=O)Nc1cccc(-c2cc(C(=C/C)/C=C(\C=C)C(F)(F)F)cc3cncnc23)c1
InChIInChI=1S/C25H20F3N3O.CH4/c1-4-16(11-20(5-2)25(26,27)28)18-10-19-14-29-15-30-24(19)22(13-18)17-8-7-9-21(12-17)31-23(32)6-3;/h4-15H,2-3H2,1H3,(H,31,32);1H4/b16-4+,20-11+;
InChIKeyNQEKFPAJYZMEAU-AVCMVBOUSA-N
XLogP7.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid
CID 146637171
N-[3-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265846
N-[3-[6-[6-(3-fluorophenoxy)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134264823
N-[3-[6-(3-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134264800
N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 134264530
N-[3-[6-(3-fluorophenyl)quinazolin-8-yl]phenyl]-3-iminoprop-2-enamide
CID 134276293
4-[8-(3-acetamidophenyl)quinazolin-6-yl]-N-(3-fluoro-2-pyridinyl)benzamide
CID 167082826
4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 134265085
N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 140850723
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
4-[8-[3-[[(E)-but-2-enoyl]amino]phenyl]quinazolin-6-yl]-N-(4-cyclopropyl-2-pyridinyl)-2-fluorobenzamide
CID 166829161
N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
CID 162528250

Frequently Asked Questions

What is the IUPAC name of methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 142291035) is methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide is C.C=CC(=O)Nc1cccc(-c2cc(C(=C/C)/C=C(\C=C)C(F)(F)F)cc3cncnc23)c1.
What is the InChIKey of methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is NQEKFPAJYZMEAU-AVCMVBOUSA-N. The full InChI is InChI=1S/C25H20F3N3O.CH4/c1-4-16(11-20(5-2)25(26,27)28)18-10-19-14-29-15-30-24(19)22(13-18)17-8-7-9-21(12-17)31-23(32)6-3;/h4-15H,2-3H2,1H3,(H,31,32);1H4/b16-4+,20-11+;.
What are the key properties of methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide?
methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 451.49 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 142291035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).