N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C18H13BrF6N6O — CID 162507044

IUPACN-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(c1nc(Br)n(-c2ncccn2)n1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF6N6O/c1-9(13-28-15(19)31(29-13)16-26-4-3-5-27-16)30(2)14(32)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h3-9H,1-2H3
InChIKeyVZJVQTNUTRRRON-UHFFFAOYSA-N
MW523.24 g/mol
LogP4.69
Rot. Bonds4

About N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 162507044) has the molecular formula C18H13BrF6N6O and a molecular weight of 523.24 g/mol. Its IUPAC name is N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID162507044
Molecular FormulaC18H13BrF6N6O
Molecular Weight523.24 g/mol
Exact Mass522.02
IUPAC NameN-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(c1nc(Br)n(-c2ncccn2)n1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF6N6O/c1-9(13-28-15(19)31(29-13)16-26-4-3-5-27-16)30(2)14(32)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h3-9H,1-2H3
InChIKeyVZJVQTNUTRRRON-UHFFFAOYSA-N
XLogP4.69
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.24
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 162507044) is N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(c1nc(Br)n(-c2ncccn2)n1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VZJVQTNUTRRRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF6N6O/c1-9(13-28-15(19)31(29-13)16-26-4-3-5-27-16)30(2)14(32)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h3-9H,1-2H3.
What are the key properties of N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 523.24 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 162507044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).