N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide

C19H13F4N3O2 — CID 168825639

IUPACN-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc(-c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2n1
InChIInChI=1S/C19H13F4N3O2/c1-2-17(27)24-10-16-25-15-9-12(20)5-8-14(15)18(26-16)11-3-6-13(7-4-11)28-19(21,22)23/h2-9H,1,10H2,(H,24,27)
InChIKeyJZIPYJQTVKJHBW-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.14
Rot. Bonds5

About N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide

N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide (PubChem CID 168825639) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide
PubChem CID168825639
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC NameN-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc(-c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2n1
InChIInChI=1S/C19H13F4N3O2/c1-2-17(27)24-10-16-25-15-9-12(20)5-8-14(15)18(26-16)11-3-6-13(7-4-11)28-19(21,22)23/h2-9H,1,10H2,(H,24,27)
InChIKeyJZIPYJQTVKJHBW-UHFFFAOYSA-N
XLogP4.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 168905033
N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 168965332
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
2-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetic acid
CID 133089301
N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
CID 168904564
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
CID 168904929
N-[[4-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methyl]prop-2-enamide
CID 129305263
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334

Frequently Asked Questions

What is the IUPAC name of N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide (CID 168825639) is N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nc(-c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2n1.
What is the InChIKey of N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide?
The InChIKey is JZIPYJQTVKJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/c1-2-17(27)24-10-16-25-15-9-12(20)5-8-14(15)18(26-16)11-3-6-13(7-4-11)28-19(21,22)23/h2-9H,1,10H2,(H,24,27).
What are the key properties of N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide?
N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide has a molecular weight of 391.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168825639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).