(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

C29H34ClFN6O3S — CID 11534503

About (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

(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 (PubChem CID 11534503) has the molecular formula C29H34ClFN6O3S and a molecular weight of 601.15 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11534503
• Molecular Formula: C29H34ClFN6O3S
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.21
• IUPAC Name: (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
• SMILES: O=C1NCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1
• InChI: InChI=1S/C29H34ClFN6O3S/c30-22-5-7-25(8-6-22)41(39,40)37-15-12-32-29(38)28(37)17-24-19-36(34-33-24)27-3-1-2-21-16-20(4-9-26(21)27)18-35-13-10-23(31)11-14-35/h4-9,16,19,23,27-28H,1-3,10-15,17-18H2,(H,32,38)/t27-,28-/m1/s1
• InChIKey: GJVQDVDRRVLNAS-VSGBNLITSA-N
• XLogP: 3.52
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1NCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1.

What is the InChIKey of (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?

The InChIKey is GJVQDVDRRVLNAS-VSGBNLITSA-N. The full InChI is InChI=1S/C29H34ClFN6O3S/c30-22-5-7-25(8-6-22)41(39,40)37-15-12-32-29(38)28(37)17-24-19-36(34-33-24)27-3-1-2-21-16-20(4-9-26(21)27)18-35-13-10-23(31)11-14-35/h4-9,16,19,23,27-28H,1-3,10-15,17-18H2,(H,32,38)/t27-,28-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 601.15 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 11534503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).