2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C29H28F3N3O5 — CID 170160385

IUPAC2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(-c3ccc(C(C(N)=O)c4ccc(C(F)(F)F)cc4)cc3)c2cc1OCCOC
InChIInChI=1S/C29H28F3N3O5/c1-37-11-13-39-24-15-22-23(16-25(24)40-14-12-38-2)34-17-35-27(22)20-5-3-18(4-6-20)26(28(33)36)19-7-9-21(10-8-19)29(30,31)32/h3-10,15-17,26H,11-14H2,1-2H3,(H2,33,36)
InChIKeyYKNKRFBLRPDMHQ-UHFFFAOYSA-N
MW555.55 g/mol
LogP4.98
Rot. Bonds12

About 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 170160385) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID170160385
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Name2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(-c3ccc(C(C(N)=O)c4ccc(C(F)(F)F)cc4)cc3)c2cc1OCCOC
InChIInChI=1S/C29H28F3N3O5/c1-37-11-13-39-24-15-22-23(16-25(24)40-14-12-38-2)34-17-35-27(22)20-5-3-18(4-6-20)26(28(33)36)19-7-9-21(10-8-19)29(30,31)32/h3-10,15-17,26H,11-14H2,1-2H3,(H2,33,36)
InChIKeyYKNKRFBLRPDMHQ-UHFFFAOYSA-N
XLogP4.98
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170159674
2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160499
2-[4-[6-[3-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)propoxy]-7-methoxyquinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160198
2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160324
2-[2-[4-[6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]phenyl]-4-(trifluoromethyl)phenyl]acetamide
CID 175574364
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
2-amino-3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]cyclohexa-2,5-diene-1,4-dione
CID 69325622
3-[4-(7-hydroxy-6-methoxyquinazolin-4-yl)phenyl]propanamide
CID 170160312
6,7-bis(2-methoxyethoxy)-N,N-dimethylquinazolin-4-amine
CID 149497994
4-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-2-pyridinyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 175087205
(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride
CID 175258585
3-[4-chloro-6-(2-methoxyethoxy)quinazolin-7-yl]oxypropanoic acid
CID 163197326

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 170160385) is 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is COCCOc1cc2ncnc(-c3ccc(C(C(N)=O)c4ccc(C(F)(F)F)cc4)cc3)c2cc1OCCOC.
What is the InChIKey of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YKNKRFBLRPDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-37-11-13-39-24-15-22-23(16-25(24)40-14-12-38-2)34-17-35-27(22)20-5-3-18(4-6-20)26(28(33)36)19-7-9-21(10-8-19)29(30,31)32/h3-10,15-17,26H,11-14H2,1-2H3,(H2,33,36).
What are the key properties of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 555.55 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 170160385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).