5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one

C29H33Br2FN6O2 — CID 166347305

IUPAC5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one
SMILESC[C@H](c1ccc(Br)cc1F)n1cc(C(C)(C)N2CCN(C(=O)C3CCC(=O)N3Cc3ccc(Br)cc3)CC2)nn1
InChIInChI=1S/C29H33Br2FN6O2/c1-19(23-9-8-22(31)16-24(23)32)38-18-26(33-34-38)29(2,3)36-14-12-35(13-15-36)28(40)25-10-11-27(39)37(25)17-20-4-6-21(30)7-5-20/h4-9,16,18-19,25H,10-15,17H2,1-3H3/t19-,25?/m1/s1
InChIKeyLDNAKFLPUKBVOE-OEPVSBQMSA-N
MW676.43 g/mol
LogP5.12
Rot. Bonds7

About 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one

5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one (PubChem CID 166347305) has the molecular formula C29H33Br2FN6O2 and a molecular weight of 676.43 g/mol. Its IUPAC name is 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one
PubChem CID166347305
Molecular FormulaC29H33Br2FN6O2
Molecular Weight676.43 g/mol
Exact Mass674.10
IUPAC Name5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one
SMILESC[C@H](c1ccc(Br)cc1F)n1cc(C(C)(C)N2CCN(C(=O)C3CCC(=O)N3Cc3ccc(Br)cc3)CC2)nn1
InChIInChI=1S/C29H33Br2FN6O2/c1-19(23-9-8-22(31)16-24(23)32)38-18-26(33-34-38)29(2,3)36-14-12-35(13-15-36)28(40)25-10-11-27(39)37(25)17-20-4-6-21(30)7-5-20/h4-9,16,18-19,25H,10-15,17H2,1-3H3/t19-,25?/m1/s1
InChIKeyLDNAKFLPUKBVOE-OEPVSBQMSA-N
XLogP5.12
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one (CID 166347305) is 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one is C[C@H](c1ccc(Br)cc1F)n1cc(C(C)(C)N2CCN(C(=O)C3CCC(=O)N3Cc3ccc(Br)cc3)CC2)nn1.
What is the InChIKey of 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one?
The InChIKey is LDNAKFLPUKBVOE-OEPVSBQMSA-N. The full InChI is InChI=1S/C29H33Br2FN6O2/c1-19(23-9-8-22(31)16-24(23)32)38-18-26(33-34-38)29(2,3)36-14-12-35(13-15-36)28(40)25-10-11-27(39)37(25)17-20-4-6-21(30)7-5-20/h4-9,16,18-19,25H,10-15,17H2,1-3H3/t19-,25?/m1/s1.
What are the key properties of 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one?
5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one has a molecular weight of 676.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]propan-2-yl]piperazine-1-carbonyl]-1-[(4-bromophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 166347305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).