(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone

C29H27F3N4O2 — CID 123637401

IUPAC(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
SMILESCCC1CN(C(=O)c2cccc(-c3ncnc4ccc(-c5ccc(OC)c(C(F)(F)F)c5)cc34)c2)CCN1
InChIInChI=1S/C29H27F3N4O2/c1-3-22-16-36(12-11-33-22)28(37)21-6-4-5-20(13-21)27-23-14-18(7-9-25(23)34-17-35-27)19-8-10-26(38-2)24(15-19)29(30,31)32/h4-10,13-15,17,22,33H,3,11-12,16H2,1-2H3
InChIKeyRWPJTIJTLPYQTR-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.82
Rot. Bonds5

About (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone

(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone (PubChem CID 123637401) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
PubChem CID123637401
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
SMILESCCC1CN(C(=O)c2cccc(-c3ncnc4ccc(-c5ccc(OC)c(C(F)(F)F)c5)cc34)c2)CCN1
InChIInChI=1S/C29H27F3N4O2/c1-3-22-16-36(12-11-33-22)28(37)21-6-4-5-20(13-21)27-23-14-18(7-9-25(23)34-17-35-27)19-8-10-26(38-2)24(15-19)29(30,31)32/h4-10,13-15,17,22,33H,3,11-12,16H2,1-2H3
InChIKeyRWPJTIJTLPYQTR-UHFFFAOYSA-N
XLogP5.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]ethanone
CID 123479114
(3-ethylpiperazin-1-yl)-[3-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methanone
CID 119058466
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
CID 123471694
2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
CID 163497559
methane;[3-[6-(2-methoxypyrimidin-5-yl)quinazolin-4-yl]phenyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 157494282
2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile
CID 123570935
1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71550829
[4-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 25056466
(3-ethylpiperazin-1-yl)-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanone
CID 56757554
6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-(3-ethylphenyl)quinazoline
CID 123686536
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 78107764
[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 70083791

Frequently Asked Questions

What is the IUPAC name of (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone?
The IUPAC name of (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone (CID 123637401) is (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone.
What is the SMILES notation for (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone?
The canonical SMILES for (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone is CCC1CN(C(=O)c2cccc(-c3ncnc4ccc(-c5ccc(OC)c(C(F)(F)F)c5)cc34)c2)CCN1.
What is the InChIKey of (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone?
The InChIKey is RWPJTIJTLPYQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-3-22-16-36(12-11-33-22)28(37)21-6-4-5-20(13-21)27-23-14-18(7-9-25(23)34-17-35-27)19-8-10-26(38-2)24(15-19)29(30,31)32/h4-10,13-15,17,22,33H,3,11-12,16H2,1-2H3.
What are the key properties of (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone?
(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone has a molecular weight of 520.56 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone is sourced from PubChem (CID 123637401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).