1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

C31H32F3N5O2 — CID 165097889

IUPAC1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCN(C)C1CCN(c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C(F)(F)F)nc5)cc4)ncnc3c2)CC1
InChIInChI=1S/C31H32F3N5O2/c1-38(2)23-13-15-39(16-14-23)24-7-11-27-28(18-24)36-20-37-30(27)41-26-9-4-21(5-10-26)17-25(40)8-3-22-6-12-29(35-19-22)31(32,33)34/h4-7,9-12,18-20,23H,3,8,13-17H2,1-2H3
InChIKeyXUXJSUXKJHQTTD-UHFFFAOYSA-N
MW563.62 g/mol
LogP6.11
Rot. Bonds9

About 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (PubChem CID 165097889) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
PubChem CID165097889
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCN(C)C1CCN(c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C(F)(F)F)nc5)cc4)ncnc3c2)CC1
InChIInChI=1S/C31H32F3N5O2/c1-38(2)23-13-15-39(16-14-23)24-7-11-27-28(18-24)36-20-37-30(27)41-26-9-4-21(5-10-26)17-25(40)8-3-22-6-12-29(35-19-22)31(32,33)34/h4-7,9-12,18-20,23H,3,8,13-17H2,1-2H3
InChIKeyXUXJSUXKJHQTTD-UHFFFAOYSA-N
XLogP6.11
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one with MolForge

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Related Compounds

1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 155195529
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10338944
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10429018
4-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 16748085
[3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89517065
1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155206347
1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 155206352
1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 155206353
1-Methyl-6-[5-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyridin-3-yl]-3,4-dihydroquinolin-2-one
CID 78319929
4-Aminoquinazoline derivative, 6c
CID 50898520
4-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]butan-2-one
CID 2526986
1-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]ethanone
CID 2549706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The IUPAC name of 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (CID 165097889) is 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.
What is the SMILES notation for 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The canonical SMILES for 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is CN(C)C1CCN(c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C(F)(F)F)nc5)cc4)ncnc3c2)CC1.
What is the InChIKey of 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The InChIKey is XUXJSUXKJHQTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-38(2)23-13-15-39(16-14-23)24-7-11-27-28(18-24)36-20-37-30(27)41-26-9-4-21(5-10-26)17-25(40)8-3-22-6-12-29(35-19-22)31(32,33)34/h4-7,9-12,18-20,23H,3,8,13-17H2,1-2H3.
What are the key properties of 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one has a molecular weight of 563.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is sourced from PubChem (CID 165097889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).