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

C18H8F9N3O — CID 54061295

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H8F9N3O/c19-11-6-13(21)12(20)5-10(11)16(31)28-8-1-3-9(4-2-8)30-15(18(25,26)27)7-14(29-30)17(22,23)24/h1-7H,(H,28,31)
InChIKeyLZXCABUVBUBYPN-UHFFFAOYSA-N
MW453.26 g/mol
LogP5.58
Rot. Bonds3

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

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide (PubChem CID 54061295) 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]-2,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide
PubChem CID54061295
Molecular FormulaC18H8F9N3O
Molecular Weight453.26 g/mol
Exact Mass453.05
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H8F9N3O/c19-11-6-13(21)12(20)5-10(11)16(31)28-8-1-3-9(4-2-8)30-15(18(25,26)27)7-14(29-30)17(22,23)24/h1-7H,(H,28,31)
InChIKeyLZXCABUVBUBYPN-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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Related Compounds

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-fluorobenzamide
CID 10202049
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4,5-trifluorobenzamide
CID 54472602
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
CID 44589011
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-thiazole-5-carboxamide
CID 44588938
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide
CID 57436880
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylsulfonylbenzamide
CID 10184105
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
(Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
CID 144973362
N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-fluoropyridine-3-carboxamide
CID 54127536
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
1-methyl-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-3-carboxamide
CID 35761971
(E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile
CID 59264882

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide (CID 54061295) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)c(F)cc1F.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide?
The InChIKey is LZXCABUVBUBYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F9N3O/c19-11-6-13(21)12(20)5-10(11)16(31)28-8-1-3-9(4-2-8)30-15(18(25,26)27)7-14(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]-2,4,5-trifluorobenzamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-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]-2,4,5-trifluorobenzamide is sourced from PubChem (CID 54061295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).