(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

C29H32ClFN6O3S — CID 11505315

IUPAC(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
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1
InChIInChI=1S/C29H32ClFN6O3S/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/h4-9,12,15-16,19,23,27-28H,1-3,10-11,13-14,17-18H2,(H,32,38)/t27-,28-/m1/s1
InChIKeyCMTBQTHAKQZKKV-VSGBNLITSA-N
MW599.13 g/mol
LogP3.99
Rot. Bonds7

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]-1,3-dihydropyrazin-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]-1,3-dihydropyrazin-2-one (PubChem CID 11505315) has the molecular formula C29H32ClFN6O3S and a molecular weight of 599.13 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]-1,3-dihydropyrazin-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]-1,3-dihydropyrazin-2-one
PubChem CID11505315
Molecular FormulaC29H32ClFN6O3S
Molecular Weight599.13 g/mol
Exact Mass598.19
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]-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1
InChIInChI=1S/C29H32ClFN6O3S/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/h4-9,12,15-16,19,23,27-28H,1-3,10-11,13-14,17-18H2,(H,32,38)/t27-,28-/m1/s1
InChIKeyCMTBQTHAKQZKKV-VSGBNLITSA-N
XLogP3.99
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.13
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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]-1,3-dihydropyrazin-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]-1,3-dihydropyrazin-2-one (CID 11505315) 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]-1,3-dihydropyrazin-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]-1,3-dihydropyrazin-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]-1,3-dihydropyrazin-2-one is O=C1NC=CN(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]-1,3-dihydropyrazin-2-one?
The InChIKey is CMTBQTHAKQZKKV-VSGBNLITSA-N. The full InChI is InChI=1S/C29H32ClFN6O3S/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/h4-9,12,15-16,19,23,27-28H,1-3,10-11,13-14,17-18H2,(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]-1,3-dihydropyrazin-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]-1,3-dihydropyrazin-2-one has a molecular weight of 599.13 g/mol, XLogP of 3.99, 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]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11505315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).