1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one

C28H23ClF2N2O — CID 148544424

IUPAC1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one
SMILESCCC(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3-c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C28H23ClF2N2O/c1-2-28(30,31)23-11-5-20(6-12-23)18-25(34)17-19-3-7-21(8-4-19)26-27(33-16-15-32-26)22-9-13-24(29)14-10-22/h3-16H,2,17-18H2,1H3
InChIKeyMSUXWULLCQWOEY-UHFFFAOYSA-N
MW476.95 g/mol
LogP7.32
Rot. Bonds8

About 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one

1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one (PubChem CID 148544424) has the molecular formula C28H23ClF2N2O and a molecular weight of 476.95 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one
PubChem CID148544424
Molecular FormulaC28H23ClF2N2O
Molecular Weight476.95 g/mol
Exact Mass476.15
IUPAC Name1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one
SMILESCCC(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3-c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C28H23ClF2N2O/c1-2-28(30,31)23-11-5-20(6-12-23)18-25(34)17-19-3-7-21(8-4-19)26-27(33-16-15-32-26)22-9-13-24(29)14-10-22/h3-16H,2,17-18H2,1H3
InChIKeyMSUXWULLCQWOEY-UHFFFAOYSA-N
XLogP7.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.95
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one (CID 148544424) is 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one is CCC(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3-c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one?
The InChIKey is MSUXWULLCQWOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N2O/c1-2-28(30,31)23-11-5-20(6-12-23)18-25(34)17-19-3-7-21(8-4-19)26-27(33-16-15-32-26)22-9-13-24(29)14-10-22/h3-16H,2,17-18H2,1H3.
What are the key properties of 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one?
1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one has a molecular weight of 476.95 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one is sourced from PubChem (CID 148544424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).