(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

C30H33F3N6O3S — CID 11512825

About (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

(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 (PubChem CID 11512825) has the molecular formula C30H33F3N6O3S and a molecular weight of 614.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11512825
• Molecular Formula: C30H33F3N6O3S
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.23
• IUPAC Name: (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
• SMILES: O=C1NC=CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CNC4CCCC4)ccc32)nn1
• InChI: InChI=1S/C30H33F3N6O3S/c31-30(32,33)22-6-4-9-25(16-22)43(41,42)39-14-13-34-29(40)28(39)17-24-19-38(37-36-24)27-10-3-5-21-15-20(11-12-26(21)27)18-35-23-7-1-2-8-23/h4,6,9,11-16,19,23,27-28,35H,1-3,5,7-8,10,17-18H2,(H,34,40)/t27-,28-/m1/s1
• InChIKey: NPHVHSSLZMXDOA-VSGBNLITSA-N
• XLogP: 4.46
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1NC=CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CNC4CCCC4)ccc32)nn1.

What is the InChIKey of (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?

The InChIKey is NPHVHSSLZMXDOA-VSGBNLITSA-N. The full InChI is InChI=1S/C30H33F3N6O3S/c31-30(32,33)22-6-4-9-25(16-22)43(41,42)39-14-13-34-29(40)28(39)17-24-19-38(37-36-24)27-10-3-5-21-15-20(11-12-26(21)27)18-35-23-7-1-2-8-23/h4,6,9,11-16,19,23,27-28,35H,1-3,5,7-8,10,17-18H2,(H,34,40)/t27-,28-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 614.69 g/mol, XLogP of 4.46, 8 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-[(cyclopentylamino)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 11512825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).