N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide

C18H9F8N3O — CID 10296648

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H9F8N3O/c19-9-1-6-12(13(20)7-9)16(30)27-10-2-4-11(5-3-10)29-15(18(24,25)26)8-14(28-29)17(21,22)23/h1-8H,(H,27,30)
InChIKeyDJXJNXQGYZKPDF-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.44
Rot. Bonds3

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide (PubChem CID 10296648) has the molecular formula C18H9F8N3O and a molecular weight of 435.27 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide
PubChem CID10296648
Molecular FormulaC18H9F8N3O
Molecular Weight435.27 g/mol
Exact Mass435.06
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H9F8N3O/c19-9-1-6-12(13(20)7-9)16(30)27-10-2-4-11(5-3-10)29-15(18(24,25)26)8-14(28-29)17(21,22)23/h1-8H,(H,27,30)
InChIKeyDJXJNXQGYZKPDF-UHFFFAOYSA-N
XLogP5.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide (CID 10296648) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide?
The InChIKey is DJXJNXQGYZKPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F8N3O/c19-9-1-6-12(13(20)7-9)16(30)27-10-2-4-11(5-3-10)29-15(18(24,25)26)8-14(28-29)17(21,22)23/h1-8H,(H,27,30).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide has a molecular weight of 435.27 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 10296648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).