3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

C20H18F3N7O — CID 165154698

IUPAC3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(C)(C)C#N)c1)c1nccnc1-n1nccn1
InChIInChI=1S/C20H18F3N7O/c1-12(16-17(26-5-4-25-16)30-27-6-7-28-30)29-18(31)13-8-14(19(2,3)11-24)10-15(9-13)20(21,22)23/h4-10,12H,1-3H3,(H,29,31)
InChIKeyLSNAJCXVEVZLPM-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.37
Rot. Bonds5

About 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 165154698) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID165154698
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(C)(C)C#N)c1)c1nccnc1-n1nccn1
InChIInChI=1S/C20H18F3N7O/c1-12(16-17(26-5-4-25-16)30-27-6-7-28-30)29-18(31)13-8-14(19(2,3)11-24)10-15(9-13)20(21,22)23/h4-10,12H,1-3H3,(H,29,31)
InChIKeyLSNAJCXVEVZLPM-UHFFFAOYSA-N
XLogP3.37
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 164779152
N-[1-[3-(4-bromotriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 171812409
2-(1-cyanocyclopropyl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 165154671
N-[1-[3-(4-cyclopropyltriazol-2-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 165154694
N-[1-[3-(4-methylsulfonylpyrazol-1-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 171812390
3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 159807655
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide
CID 171772649
3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]ethyl]-N-ethylpyrazine-2-carboxamide
CID 156839916
N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 166162276
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 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 165154698) is 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(C)(C)C#N)c1)c1nccnc1-n1nccn1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LSNAJCXVEVZLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-12(16-17(26-5-4-25-16)30-27-6-7-28-30)29-18(31)13-8-14(19(2,3)11-24)10-15(9-13)20(21,22)23/h4-10,12H,1-3H3,(H,29,31).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 429.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 165154698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).