2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one

C22H18F3N5O3 — CID 138543554

IUPAC2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2oc(CC(F)(F)F)nc2c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)12-18-26-16-11-13(5-6-17(16)33-18)20(32)29-7-9-30(10-8-29)21-27-15-4-2-1-3-14(15)19(31)28-21/h1-6,11H,7-10,12H2,(H,27,28,31)
InChIKeyOEDZLSBHTIXMAL-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.13
Rot. Bonds3

About 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543554) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543554
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2oc(CC(F)(F)F)nc2c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)12-18-26-16-11-13(5-6-17(16)33-18)20(32)29-7-9-30(10-8-29)21-27-15-4-2-1-3-14(15)19(31)28-21/h1-6,11H,7-10,12H2,(H,27,28,31)
InChIKeyOEDZLSBHTIXMAL-UHFFFAOYSA-N
XLogP3.13
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543152
2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 142555409
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543156
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543072
2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138554206
2-[4-[4-(2-cyclopropyl-4H-imidazol-5-yl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 159431795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 138543554) is 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one is O=C(c1ccc2oc(CC(F)(F)F)nc2c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is OEDZLSBHTIXMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c23-22(24,25)12-18-26-16-11-13(5-6-17(16)33-18)20(32)29-7-9-30(10-8-29)21-27-15-4-2-1-3-14(15)19(31)28-21/h1-6,11H,7-10,12H2,(H,27,28,31).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 457.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).