N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C17H11BrF6N6O — CID 171812409

IUPACN-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-n1ncc(Br)n1
InChIInChI=1S/C17H11BrF6N6O/c1-8(13-14(26-3-2-25-13)30-27-7-12(18)29-30)28-15(31)9-4-10(16(19,20)21)6-11(5-9)17(22,23)24/h2-8H,1H3,(H,28,31)
InChIKeyKADPPHAMJFVGIR-UHFFFAOYSA-N
MW509.21 g/mol
LogP4.35
Rot. Bonds4

About N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 171812409) has the molecular formula C17H11BrF6N6O and a molecular weight of 509.21 g/mol. Its IUPAC name is N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID171812409
Molecular FormulaC17H11BrF6N6O
Molecular Weight509.21 g/mol
Exact Mass508.01
IUPAC NameN-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-n1ncc(Br)n1
InChIInChI=1S/C17H11BrF6N6O/c1-8(13-14(26-3-2-25-13)30-27-7-12(18)29-30)28-15(31)9-4-10(16(19,20)21)6-11(5-9)17(22,23)24/h2-8H,1H3,(H,28,31)
InChIKeyKADPPHAMJFVGIR-UHFFFAOYSA-N
XLogP4.35
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.21
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(4-cyclopropyltriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 165154694
3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 165154698
N-[1-[3-(4-methylsulfonylpyrazol-1-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 171812390
N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 164779152
2-(1-cyanocyclopropyl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 165154671
N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155167125
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 167323015
3-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 171813894
N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide
CID 167224206
3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide
CID 171772649
3-chloro-N-[(1R)-1-(3-pyridin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175763170

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 171812409) is N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-n1ncc(Br)n1.
What is the InChIKey of N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KADPPHAMJFVGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF6N6O/c1-8(13-14(26-3-2-25-13)30-27-7-12(18)29-30)28-15(31)9-4-10(16(19,20)21)6-11(5-9)17(22,23)24/h2-8H,1H3,(H,28,31).
What are the key properties of N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 509.21 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 171812409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).