(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one

C29H33F3N6O3S — CID 11577999

IUPAC(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESCC(C)(C)NCc1ccc2c(c1)CCC[C@H]2n1cc(C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C29H33F3N6O3S/c1-28(2,3)34-17-19-10-11-24-20(14-19)6-4-9-25(24)37-18-22(35-36-37)16-26-27(39)33-12-13-38(26)42(40,41)23-8-5-7-21(15-23)29(30,31)32/h5,7-8,10-15,18,25-26,34H,4,6,9,16-17H2,1-3H3,(H,33,39)/t25-,26-/m1/s1
InChIKeySVOGCVOGYZLXCY-CLJLJLNGSA-N
MW602.68 g/mol
LogP4.31
Rot. Bonds7

About (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 11577999) has the molecular formula C29H33F3N6O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID11577999
Molecular FormulaC29H33F3N6O3S
Molecular Weight602.68 g/mol
Exact Mass602.23
IUPAC Name(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESCC(C)(C)NCc1ccc2c(c1)CCC[C@H]2n1cc(C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C29H33F3N6O3S/c1-28(2,3)34-17-19-10-11-24-20(14-19)6-4-9-25(24)37-18-22(35-36-37)16-26-27(39)33-12-13-38(26)42(40,41)23-8-5-7-21(15-23)29(30,31)32/h5,7-8,10-15,18,25-26,34H,4,6,9,16-17H2,1-3H3,(H,33,39)/t25-,26-/m1/s1
InChIKeySVOGCVOGYZLXCY-CLJLJLNGSA-N
XLogP4.31
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11505037
(3R)-4-(4-chlorophenyl)sulfonyl-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one
CID 11505315
(3R)-3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11512825
(3R)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11519856
(3R)-4-(4-chlorophenyl)sulfonyl-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]piperazin-2-one
CID 11534503
N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11548600
(3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11556216
(3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11563575
N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11570561
(3R)-3-[[1-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11570831
(3R)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11671804
(3R)-4-(benzenesulfonyl)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-1,3-dihydropyrazin-2-one
CID 11678550

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (CID 11577999) is (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2n1cc(C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is SVOGCVOGYZLXCY-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-28(2,3)34-17-19-10-11-24-20(14-19)6-4-9-25(24)37-18-22(35-36-37)16-26-27(39)33-12-13-38(26)42(40,41)23-8-5-7-21(15-23)29(30,31)32/h5,7-8,10-15,18,25-26,34H,4,6,9,16-17H2,1-3H3,(H,33,39)/t25-,26-/m1/s1.
What are the key properties of (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 602.68 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11577999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).