3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one

C39H43FN6O2 — CID 54114261

IUPAC3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCC(CCN2CCC(Nc3nc4ccccc4n3Cc3cccnc3)CC2)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C39H43FN6O2/c1-48-36-11-5-2-8-31(36)28-45-24-19-39(37(45)47,25-29-12-14-32(40)15-13-29)18-23-44-21-16-33(17-22-44)42-38-43-34-9-3-4-10-35(34)46(38)27-30-7-6-20-41-26-30/h2-15,20,26,33H,16-19,21-25,27-28H2,1H3,(H,42,43)
InChIKeyNJGBXKDCFCQFKB-UHFFFAOYSA-N
MW646.81 g/mol
LogP6.56
Rot. Bonds12

About 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one

3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 54114261) has the molecular formula C39H43FN6O2 and a molecular weight of 646.81 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID54114261
Molecular FormulaC39H43FN6O2
Molecular Weight646.81 g/mol
Exact Mass646.34
IUPAC Name3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCC(CCN2CCC(Nc3nc4ccccc4n3Cc3cccnc3)CC2)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C39H43FN6O2/c1-48-36-11-5-2-8-31(36)28-45-24-19-39(37(45)47,25-29-12-14-32(40)15-13-29)18-23-44-21-16-33(17-22-44)42-38-43-34-9-3-4-10-35(34)46(38)27-30-7-6-20-41-26-30/h2-15,20,26,33H,16-19,21-25,27-28H2,1H3,(H,42,43)
InChIKeyNJGBXKDCFCQFKB-UHFFFAOYSA-N
XLogP6.56
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one (CID 54114261) is 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one is COc1ccccc1CN1CCC(CCN2CCC(Nc3nc4ccccc4n3Cc3cccnc3)CC2)(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is NJGBXKDCFCQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN6O2/c1-48-36-11-5-2-8-31(36)28-45-24-19-39(37(45)47,25-29-12-14-32(40)15-13-29)18-23-44-21-16-33(17-22-44)42-38-43-34-9-3-4-10-35(34)46(38)27-30-7-6-20-41-26-30/h2-15,20,26,33H,16-19,21-25,27-28H2,1H3,(H,42,43).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 646.81 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-3-[2-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 54114261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).