3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine

C22H17ClF3N5O — CID 20873369

IUPAC3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESFC(F)(F)c1cccc(N2CCN(c3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)c1
InChIInChI=1S/C22H17ClF3N5O/c23-16-6-4-14(5-7-16)19-18-20(27-13-28-21(18)32-29-19)31-10-8-30(9-11-31)17-3-1-2-15(12-17)22(24,25)26/h1-7,12-13H,8-11H2
InChIKeyWIUICNBGVDEOEE-UHFFFAOYSA-N
MW459.86 g/mol
LogP5.28
Rot. Bonds3

About 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine

3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 20873369) has the molecular formula C22H17ClF3N5O and a molecular weight of 459.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID20873369
Molecular FormulaC22H17ClF3N5O
Molecular Weight459.86 g/mol
Exact Mass459.11
IUPAC Name3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESFC(F)(F)c1cccc(N2CCN(c3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)c1
InChIInChI=1S/C22H17ClF3N5O/c23-16-6-4-14(5-7-16)19-18-20(27-13-28-21(18)32-29-19)31-10-8-30(9-11-31)17-3-1-2-15(12-17)22(24,25)26/h1-7,12-13H,8-11H2
InChIKeyWIUICNBGVDEOEE-UHFFFAOYSA-N
XLogP5.28
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine (CID 20873369) is 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine is FC(F)(F)c1cccc(N2CCN(c3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is WIUICNBGVDEOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O/c23-16-6-4-14(5-7-16)19-18-20(27-13-28-21(18)32-29-19)31-10-8-30(9-11-31)17-3-1-2-15(12-17)22(24,25)26/h1-7,12-13H,8-11H2.
What are the key properties of 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 459.86 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 20873369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).