N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

C20H24F3N5O — CID 71729755

IUPACN-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)15-6-4-5-14(11-15)12-27-9-10-28-17(13-27)25-26-18(28)19(29)24-16-7-2-1-3-8-16/h4-6,11,16H,1-3,7-10,12-13H2,(H,24,29)
InChIKeyNQZKRWNVPFDMAE-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.38
Rot. Bonds4

About N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (PubChem CID 71729755) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
PubChem CID71729755
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC NameN-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)15-6-4-5-14(11-15)12-27-9-10-28-17(13-27)25-26-18(28)19(29)24-16-7-2-1-3-8-16/h4-6,11,16H,1-3,7-10,12-13H2,(H,24,29)
InChIKeyNQZKRWNVPFDMAE-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]butan-1-one hydrochloride
CID 9843297
(1R)-1-(3,4-difluorobenzyl)-3-oxo-3-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]propylamine hydrochloride
CID 10157141
4,4-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44565037
(R)-7-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-N-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 10026124
Sitagliptin EP Impurity C
CID 11957945
DPP-4 ligand 19
CID 23647146
(R)-3-amino-4-(2-fluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431164
(R)-3-amino-4-(3-fluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431165
(R)-3-amino-4-(4-fluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431166
(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(3-(trifluoromethyl)phenyl)butan-1-one
CID 44431191
(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(4-(trifluoromethyl)phenyl)butan-1-one
CID 44431197
(R)-3-amino-4-(2,5-difluorophenyl)-1-(3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431212

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The IUPAC name of N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (CID 71729755) is N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is O=C(NC1CCCCC1)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The InChIKey is NQZKRWNVPFDMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-20(22,23)15-6-4-5-14(11-15)12-27-9-10-28-17(13-27)25-26-18(28)19(29)24-16-7-2-1-3-8-16/h4-6,11,16H,1-3,7-10,12-13H2,(H,24,29).
What are the key properties of N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is sourced from PubChem (CID 71729755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).