N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C33H28F3N5O3 — CID 102224986

IUPACN-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)NCCOc1ccc(Nc2ncc3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ccc3n2)cc1
InChIInChI=1S/C33H28F3N5O3/c1-20-6-8-27(39-31(43)23-4-3-5-25(17-23)33(34,35)36)18-29(20)22-7-13-30-24(16-22)19-38-32(41-30)40-26-9-11-28(12-10-26)44-15-14-37-21(2)42/h3-13,16-19H,14-15H2,1-2H3,(H,37,42)(H,39,43)(H,38,40,41)
InChIKeyATHXRUPPJMCHKW-UHFFFAOYSA-N
MW599.61 g/mol
LogP7.13
Rot. Bonds9

About N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 102224986) has the molecular formula C33H28F3N5O3 and a molecular weight of 599.61 g/mol. Its IUPAC name is N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID102224986
Molecular FormulaC33H28F3N5O3
Molecular Weight599.61 g/mol
Exact Mass599.21
IUPAC NameN-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)NCCOc1ccc(Nc2ncc3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ccc3n2)cc1
InChIInChI=1S/C33H28F3N5O3/c1-20-6-8-27(39-31(43)23-4-3-5-25(17-23)33(34,35)36)18-29(20)22-7-13-30-24(16-22)19-38-32(41-30)40-26-9-11-28(12-10-26)44-15-14-37-21(2)42/h3-13,16-19H,14-15H2,1-2H3,(H,37,42)(H,39,43)(H,38,40,41)
InChIKeyATHXRUPPJMCHKW-UHFFFAOYSA-N
XLogP7.13
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Kinase inhibitor, 5
CID 71463554
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348186
N-[3-[[3-[6-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348187
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
BODIPY-labeled probe, 4a
CID 91663440
N-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310511
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 102224986) is N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CC(=O)NCCOc1ccc(Nc2ncc3cc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)ccc3n2)cc1.
What is the InChIKey of N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ATHXRUPPJMCHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O3/c1-20-6-8-27(39-31(43)23-4-3-5-25(17-23)33(34,35)36)18-29(20)22-7-13-30-24(16-22)19-38-32(41-30)40-26-9-11-28(12-10-26)44-15-14-37-21(2)42/h3-13,16-19H,14-15H2,1-2H3,(H,37,42)(H,39,43)(H,38,40,41).
What are the key properties of N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 599.61 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(2-acetamidoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 102224986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).