2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide

C27H25F3N4O3 — CID 5329488

IUPAC2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide
SMILESO=C(NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(F)(F)F
InChIInChI=1S/C27H25F3N4O3/c28-27(29,30)26(35)31-14-4-5-15-36-22-12-13-24-23(16-22)25(33-18-32-24)34-20-8-10-21(11-9-20)37-17-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,31,35)(H,32,33,34)
InChIKeyBVASVOATLGXWDS-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.79
Rot. Bonds11

About 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide

2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide (PubChem CID 5329488) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide
PubChem CID5329488
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide
SMILESO=C(NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(F)(F)F
InChIInChI=1S/C27H25F3N4O3/c28-27(29,30)26(35)31-14-4-5-15-36-22-12-13-24-23(16-22)25(33-18-32-24)34-20-8-10-21(11-9-20)37-17-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,31,35)(H,32,33,34)
InChIKeyBVASVOATLGXWDS-UHFFFAOYSA-N
XLogP5.79
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cp-724714
CID 9874913
Allitinib
CID 24739943
Evp4593
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Src Kinase Inhibitor I
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CID 5329484
1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 155195529
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474
CID 2952997
CID 2952997
6-methoxy-N-phenylquinazolin-4-amine
CID 5328186
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide (CID 5329488) is 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide is O=C(NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
The InChIKey is BVASVOATLGXWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c28-27(29,30)26(35)31-14-4-5-15-36-22-12-13-24-23(16-22)25(33-18-32-24)34-20-8-10-21(11-9-20)37-17-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,31,35)(H,32,33,34).
What are the key properties of 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide has a molecular weight of 510.52 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide is sourced from PubChem (CID 5329488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).