1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid

C33H23F5N6O5 — CID 174585070

IUPAC1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(C(CF)c1ccc(-c2nc(-c3cccnc3)no2)cc1)C(CF)c1ccc(-c2nc(-c3cccnc3)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H22F2N6O3.C2HF3O2/c32-15-25(19-5-9-21(10-6-19)30-36-28(38-41-30)23-3-1-13-34-17-23)27(40)26(16-33)20-7-11-22(12-8-20)31-37-29(39-42-31)24-4-2-14-35-18-24;3-2(4,5)1(6)7/h1-14,17-18,25-26H,15-16H2;(H,6,7)
InChIKeyKREJMEKVPIIKTA-UHFFFAOYSA-N
MW678.57 g/mol
LogP6.92
Rot. Bonds10

About 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid

1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 174585070) has the molecular formula C33H23F5N6O5 and a molecular weight of 678.57 g/mol. Its IUPAC name is 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid
PubChem CID174585070
Molecular FormulaC33H23F5N6O5
Molecular Weight678.57 g/mol
Exact Mass678.17
IUPAC Name1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(C(CF)c1ccc(-c2nc(-c3cccnc3)no2)cc1)C(CF)c1ccc(-c2nc(-c3cccnc3)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H22F2N6O3.C2HF3O2/c32-15-25(19-5-9-21(10-6-19)30-36-28(38-41-30)23-3-1-13-34-17-23)27(40)26(16-33)20-7-11-22(12-8-20)31-37-29(39-42-31)24-4-2-14-35-18-24;3-2(4,5)1(6)7/h1-14,17-18,25-26H,15-16H2;(H,6,7)
InChIKeyKREJMEKVPIIKTA-UHFFFAOYSA-N
XLogP6.92
TPSA157.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.57
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid (CID 174585070) is 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid is O=C(C(CF)c1ccc(-c2nc(-c3cccnc3)no2)cc1)C(CF)c1ccc(-c2nc(-c3cccnc3)no2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is KREJMEKVPIIKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N6O3.C2HF3O2/c32-15-25(19-5-9-21(10-6-19)30-36-28(38-41-30)23-3-1-13-34-17-23)27(40)26(16-33)20-7-11-22(12-8-20)31-37-29(39-42-31)24-4-2-14-35-18-24;3-2(4,5)1(6)7/h1-14,17-18,25-26H,15-16H2;(H,6,7).
What are the key properties of 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid?
1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 678.57 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2,4-bis[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pentan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174585070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).