3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide

C24H26F3N5O2 — CID 55788086

IUPAC3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)cnc12
InChIInChI=1S/C24H26F3N5O2/c1-16-4-3-5-18-22(16)28-15-32(23(18)34)9-8-21(33)29-20-7-6-17(14-19(20)24(25,26)27)31-12-10-30(2)11-13-31/h3-7,14-15H,8-13H2,1-2H3,(H,29,33)
InChIKeyWPZXJSWTSIPDSE-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.50
Rot. Bonds5

About 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide

3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 55788086) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide
PubChem CID55788086
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)cnc12
InChIInChI=1S/C24H26F3N5O2/c1-16-4-3-5-18-22(16)28-15-32(23(18)34)9-8-21(33)29-20-7-6-17(14-19(20)24(25,26)27)31-12-10-30(2)11-13-31/h3-7,14-15H,8-13H2,1-2H3,(H,29,33)
InChIKeyWPZXJSWTSIPDSE-UHFFFAOYSA-N
XLogP3.50
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide (CID 55788086) is 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide is Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)cnc12.
What is the InChIKey of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WPZXJSWTSIPDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-16-4-3-5-18-22(16)28-15-32(23(18)34)9-8-21(33)29-20-7-6-17(14-19(20)24(25,26)27)31-12-10-30(2)11-13-31/h3-7,14-15H,8-13H2,1-2H3,(H,29,33).
What are the key properties of 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide?
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 473.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 55788086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).