(4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C26H23ClF3N5O2 — CID 46076375

IUPAC(4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H23ClF3N5O2/c1-2-4-20-31-23(34-11-13-35(14-12-34)25(36)16-7-9-19(27)10-8-16)21-22(33-37-24(21)32-20)17-5-3-6-18(15-17)26(28,29)30/h3,5-10,15H,2,4,11-14H2,1H3
InChIKeyVOCFGEOJIFYAJZ-UHFFFAOYSA-N
MW529.95 g/mol
LogP5.87
Rot. Bonds5

About (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 46076375) has the molecular formula C26H23ClF3N5O2 and a molecular weight of 529.95 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID46076375
Molecular FormulaC26H23ClF3N5O2
Molecular Weight529.95 g/mol
Exact Mass529.15
IUPAC Name(4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H23ClF3N5O2/c1-2-4-20-31-23(34-11-13-35(14-12-34)25(36)16-7-9-19(27)10-8-16)21-22(33-37-24(21)32-20)17-5-3-6-18(15-17)26(28,29)30/h3,5-10,15H,2,4,11-14H2,1H3
InChIKeyVOCFGEOJIFYAJZ-UHFFFAOYSA-N
XLogP5.87
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 46076375) is (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is VOCFGEOJIFYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2/c1-2-4-20-31-23(34-11-13-35(14-12-34)25(36)16-7-9-19(27)10-8-16)21-22(33-37-24(21)32-20)17-5-3-6-18(15-17)26(28,29)30/h3,5-10,15H,2,4,11-14H2,1H3.
What are the key properties of (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 529.95 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46076375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).