4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine

C26H25F4N5O3S — CID 42875106

IUPAC4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCC(C)Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H25F4N5O3S/c1-16(2)14-21-31-24(34-10-12-35(13-11-34)39(36,37)20-8-6-19(27)7-9-20)22-23(33-38-25(22)32-21)17-4-3-5-18(15-17)26(28,29)30/h3-9,15-16H,10-14H2,1-2H3
InChIKeyFBMBHXLYAFWSEF-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.15
Rot. Bonds6

About 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine

4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 42875106) has the molecular formula C26H25F4N5O3S and a molecular weight of 563.58 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID42875106
Molecular FormulaC26H25F4N5O3S
Molecular Weight563.58 g/mol
Exact Mass563.16
IUPAC Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCC(C)Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C26H25F4N5O3S/c1-16(2)14-21-31-24(34-10-12-35(13-11-34)39(36,37)20-8-6-19(27)7-9-20)22-23(33-38-25(22)32-21)17-4-3-5-18(15-17)26(28,29)30/h3-9,15-16H,10-14H2,1-2H3
InChIKeyFBMBHXLYAFWSEF-UHFFFAOYSA-N
XLogP5.15
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine (CID 42875106) is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine is CC(C)Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is FBMBHXLYAFWSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O3S/c1-16(2)14-21-31-24(34-10-12-35(13-11-34)39(36,37)20-8-6-19(27)7-9-20)22-23(33-38-25(22)32-21)17-4-3-5-18(15-17)26(28,29)30/h3-9,15-16H,10-14H2,1-2H3.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine?
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 563.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42875106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).