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

C18H8F9N3O — CID 10718489

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)cc(F)c1F
InChIInChI=1S/C18H8F9N3O/c19-8-5-11(15(21)12(20)6-8)16(31)28-9-1-3-10(4-2-9)30-14(18(25,26)27)7-13(29-30)17(22,23)24/h1-7H,(H,28,31)
InChIKeyHDFOGJCWLBOPGZ-UHFFFAOYSA-N
MW453.26 g/mol
LogP5.58
Rot. Bonds3

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

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide (PubChem CID 10718489) has the molecular formula C18H8F9N3O and a molecular weight of 453.26 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide
PubChem CID10718489
Molecular FormulaC18H8F9N3O
Molecular Weight453.26 g/mol
Exact Mass453.05
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)cc(F)c1F
InChIInChI=1S/C18H8F9N3O/c19-8-5-11(15(21)12(20)6-8)16(31)28-9-1-3-10(4-2-9)30-14(18(25,26)27)7-13(29-30)17(22,23)24/h1-7H,(H,28,31)
InChIKeyHDFOGJCWLBOPGZ-UHFFFAOYSA-N
XLogP5.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide (CID 10718489) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)cc(F)c1F.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide?
The InChIKey is HDFOGJCWLBOPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F9N3O/c19-8-5-11(15(21)12(20)6-8)16(31)28-9-1-3-10(4-2-9)30-14(18(25,26)27)7-13(29-30)17(22,23)24/h1-7H,(H,28,31).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluorobenzamide has a molecular weight of 453.26 g/mol, XLogP of 5.58, 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]-2,3,5-trifluorobenzamide is sourced from PubChem (CID 10718489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).