1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea

C26H22F4N4O4 — CID 57329083

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOCCCOc1ccc2c(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ncnc2c1
InChIInChI=1S/C26H22F4N4O4/c1-36-11-2-12-37-19-8-9-20-23(14-19)31-15-32-24(20)38-18-6-3-16(4-7-18)33-25(35)34-17-5-10-22(27)21(13-17)26(28,29)30/h3-10,13-15H,2,11-12H2,1H3,(H2,33,34,35)
InChIKeyNDGBGHFHLJGCOI-UHFFFAOYSA-N
MW530.48 g/mol
LogP6.64
Rot. Bonds9

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea (PubChem CID 57329083) has the molecular formula C26H22F4N4O4 and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea
PubChem CID57329083
Molecular FormulaC26H22F4N4O4
Molecular Weight530.48 g/mol
Exact Mass530.16
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOCCCOc1ccc2c(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ncnc2c1
InChIInChI=1S/C26H22F4N4O4/c1-36-11-2-12-37-19-8-9-20-23(14-19)31-15-32-24(20)38-18-6-3-16(4-7-18)33-25(35)34-17-5-10-22(27)21(13-17)26(28,29)30/h3-10,13-15H,2,11-12H2,1H3,(H2,33,34,35)
InChIKeyNDGBGHFHLJGCOI-UHFFFAOYSA-N
XLogP6.64
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 56.64
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

1-[4-[7-(2-ethoxyethoxy)-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329239
1-[4-[6-(2-ethoxyethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 57329328
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329160
1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
CID 57329396
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methoxyethoxy)-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329008
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 155206361
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 155206373
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)urea
CID 155206380
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea (CID 57329083) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea is COCCCOc1ccc2c(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ncnc2c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea?
The InChIKey is NDGBGHFHLJGCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O4/c1-36-11-2-12-37-19-8-9-20-23(14-19)31-15-32-24(20)38-18-6-3-16(4-7-18)33-25(35)34-17-5-10-22(27)21(13-17)26(28,29)30/h3-10,13-15H,2,11-12H2,1H3,(H2,33,34,35).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea has a molecular weight of 530.48 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 57329083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).