3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one

C29H26F4N4O3 — CID 58617301

IUPAC3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one
SMILESCCOc1ccc(-n2c(C3CNCCN3C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H26F4N4O3/c1-2-40-20-10-8-19(9-11-20)37-27(35-24-6-4-3-5-21(24)28(37)39)25-17-34-13-14-36(25)26(38)16-18-7-12-23(30)22(15-18)29(31,32)33/h3-12,15,25,34H,2,13-14,16-17H2,1H3
InChIKeyWADQNZSYCHLBQU-UHFFFAOYSA-N
MW554.54 g/mol
LogP4.66
Rot. Bonds6

About 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one

3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one (PubChem CID 58617301) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one
PubChem CID58617301
Molecular FormulaC29H26F4N4O3
Molecular Weight554.54 g/mol
Exact Mass554.19
IUPAC Name3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one
SMILESCCOc1ccc(-n2c(C3CNCCN3C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H26F4N4O3/c1-2-40-20-10-8-19(9-11-20)37-27(35-24-6-4-3-5-21(24)28(37)39)25-17-34-13-14-36(25)26(38)16-18-7-12-23(30)22(15-18)29(31,32)33/h3-12,15,25,34H,2,13-14,16-17H2,1H3
InChIKeyWADQNZSYCHLBQU-UHFFFAOYSA-N
XLogP4.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one (CID 58617301) is 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one is CCOc1ccc(-n2c(C3CNCCN3C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one?
The InChIKey is WADQNZSYCHLBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-2-40-20-10-8-19(9-11-20)37-27(35-24-6-4-3-5-21(24)28(37)39)25-17-34-13-14-36(25)26(38)16-18-7-12-23(30)22(15-18)29(31,32)33/h3-12,15,25,34H,2,13-14,16-17H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one?
3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one has a molecular weight of 554.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]piperazin-2-yl]quinazolin-4-one is sourced from PubChem (CID 58617301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).