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

C38H42FN5O3 — CID 54109240

IUPAC3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCC(CCN2CCC(Nc3nc4ccccc4n3Cc3ccoc3)CC2)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C38H42FN5O3/c1-46-35-9-5-2-6-30(35)26-43-22-18-38(36(43)45,24-28-10-12-31(39)13-11-28)17-21-42-19-14-32(15-20-42)40-37-41-33-7-3-4-8-34(33)44(37)25-29-16-23-47-27-29/h2-13,16,23,27,32H,14-15,17-22,24-26H2,1H3,(H,40,41)
InChIKeyNFXLQRCVEBKQCI-UHFFFAOYSA-N
MW635.78 g/mol
LogP6.75
Rot. Bonds12

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

3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 54109240) has the molecular formula C38H42FN5O3 and a molecular weight of 635.78 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID54109240
Molecular FormulaC38H42FN5O3
Molecular Weight635.78 g/mol
Exact Mass635.33
IUPAC Name3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCC(CCN2CCC(Nc3nc4ccccc4n3Cc3ccoc3)CC2)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C38H42FN5O3/c1-46-35-9-5-2-6-30(35)26-43-22-18-38(36(43)45,24-28-10-12-31(39)13-11-28)17-21-42-19-14-32(15-20-42)40-37-41-33-7-3-4-8-34(33)44(37)25-29-16-23-47-27-29/h2-13,16,23,27,32H,14-15,17-22,24-26H2,1H3,(H,40,41)
InChIKeyNFXLQRCVEBKQCI-UHFFFAOYSA-N
XLogP6.75
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 56.75
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]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one (CID 54109240) is 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccccc1CN1CCC(CCN2CCC(Nc3nc4ccccc4n3Cc3ccoc3)CC2)(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is NFXLQRCVEBKQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O3/c1-46-35-9-5-2-6-30(35)26-43-22-18-38(36(43)45,24-28-10-12-31(39)13-11-28)17-21-42-19-14-32(15-20-42)40-37-41-33-7-3-4-8-34(33)44(37)25-29-16-23-47-27-29/h2-13,16,23,27,32H,14-15,17-22,24-26H2,1H3,(H,40,41).
What are the key properties of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 635.78 g/mol, XLogP of 6.75, 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]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 54109240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).