1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one

C31H39BrFN7O2 — CID 166344339

IUPAC1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(N2CC(C(=O)N3C[C@@H](C)N(Cc4cn(CCN(C)Cc5cccc(F)c5)nn4)[C@@H](C)C3)CC2=O)ccc1Br
InChIInChI=1S/C31H39BrFN7O2/c1-21-12-28(8-9-29(21)32)40-18-25(14-30(40)41)31(42)37-15-22(2)39(23(3)16-37)20-27-19-38(35-34-27)11-10-36(4)17-24-6-5-7-26(33)13-24/h5-9,12-13,19,22-23,25H,10-11,14-18,20H2,1-4H3/t22-,23+,25?
InChIKeySCKYWJDLIUTOAS-HCGNOCCLSA-N
MW640.60 g/mol
LogP4.09
Rot. Bonds9

About 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one

1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 166344339) has the molecular formula C31H39BrFN7O2 and a molecular weight of 640.60 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID166344339
Molecular FormulaC31H39BrFN7O2
Molecular Weight640.60 g/mol
Exact Mass639.23
IUPAC Name1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(N2CC(C(=O)N3C[C@@H](C)N(Cc4cn(CCN(C)Cc5cccc(F)c5)nn4)[C@@H](C)C3)CC2=O)ccc1Br
InChIInChI=1S/C31H39BrFN7O2/c1-21-12-28(8-9-29(21)32)40-18-25(14-30(40)41)31(42)37-15-22(2)39(23(3)16-37)20-27-19-38(35-34-27)11-10-36(4)17-24-6-5-7-26(33)13-24/h5-9,12-13,19,22-23,25H,10-11,14-18,20H2,1-4H3/t22-,23+,25?
InChIKeySCKYWJDLIUTOAS-HCGNOCCLSA-N
XLogP4.09
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one (CID 166344339) is 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one is Cc1cc(N2CC(C(=O)N3C[C@@H](C)N(Cc4cn(CCN(C)Cc5cccc(F)c5)nn4)[C@@H](C)C3)CC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is SCKYWJDLIUTOAS-HCGNOCCLSA-N. The full InChI is InChI=1S/C31H39BrFN7O2/c1-21-12-28(8-9-29(21)32)40-18-25(14-30(40)41)31(42)37-15-22(2)39(23(3)16-37)20-27-19-38(35-34-27)11-10-36(4)17-24-6-5-7-26(33)13-24/h5-9,12-13,19,22-23,25H,10-11,14-18,20H2,1-4H3/t22-,23+,25?.
What are the key properties of 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one?
1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 640.60 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-4-[(3S,5R)-4-[[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 166344339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).