N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C20H17BrF3N5O2 — CID 112819500

IUPACN-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cc(Br)ccc1N1CCOCC1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C20H17BrF3N5O2/c21-13-5-6-18(28-7-9-31-10-8-28)15(11-13)25-19(30)16-12-29(27-26-16)17-4-2-1-3-14(17)20(22,23)24/h1-6,11-12H,7-10H2,(H,25,30)
InChIKeyXZYXDQBRXUGYJN-UHFFFAOYSA-N
MW496.29 g/mol
LogP4.14
Rot. Bonds4

About N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 112819500) has the molecular formula C20H17BrF3N5O2 and a molecular weight of 496.29 g/mol. Its IUPAC name is N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID112819500
Molecular FormulaC20H17BrF3N5O2
Molecular Weight496.29 g/mol
Exact Mass495.05
IUPAC NameN-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cc(Br)ccc1N1CCOCC1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C20H17BrF3N5O2/c21-13-5-6-18(28-7-9-31-10-8-28)15(11-13)25-19(30)16-12-29(27-26-16)17-4-2-1-3-14(17)20(22,23)24/h1-6,11-12H,7-10H2,(H,25,30)
InChIKeyXZYXDQBRXUGYJN-UHFFFAOYSA-N
XLogP4.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886930
methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
CID 112819534
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-[2-(4-bromopyrazol-1-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112831209
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876378
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-(5-bromo-2-morpholin-4-ylphenyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55756561
N-(5-bromo-2-morpholin-4-ylphenyl)-4-chlorobenzamide
CID 55363665
N-(5-bromo-2-morpholin-4-ylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 55363784
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 112819500) is N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cc(Br)ccc1N1CCOCC1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is XZYXDQBRXUGYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N5O2/c21-13-5-6-18(28-7-9-31-10-8-28)15(11-13)25-19(30)16-12-29(27-26-16)17-4-2-1-3-14(17)20(22,23)24/h1-6,11-12H,7-10H2,(H,25,30).
What are the key properties of N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 496.29 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 112819500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).