2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C21H16F6N4O2 — CID 165414466

IUPAC2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C21H16F6N4O2/c22-20(23,24)13-9-12(10-14(11-13)21(25,26)27)18(33)30-5-7-31(8-6-30)19-28-16-4-2-1-3-15(16)17(32)29-19/h1-4,9-11,15H,5-8H2
InChIKeyYULCCTKPTOFYMY-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.56
Rot. Bonds1

About 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414466) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414466
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C21H16F6N4O2/c22-20(23,24)13-9-12(10-14(11-13)21(25,26)27)18(33)30-5-7-31(8-6-30)19-28-16-4-2-1-3-15(16)17(32)29-19/h1-4,9-11,15H,5-8H2
InChIKeyYULCCTKPTOFYMY-UHFFFAOYSA-N
XLogP3.56
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414466) is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is O=C1N=C(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)N=C2C=CC=CC12.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is YULCCTKPTOFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O2/c22-20(23,24)13-9-12(10-14(11-13)21(25,26)27)18(33)30-5-7-31(8-6-30)19-28-16-4-2-1-3-15(16)17(32)29-19/h1-4,9-11,15H,5-8H2.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 470.37 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).