3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C43H50FN5O5 — CID 20712215

IUPAC3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESC/C=C/C=C/c1cnc(C(=O)C2CCN(CCC3(Cc4ccc(F)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)n1Cc1ccccn1
InChIInChI=1S/C43H50FN5O5/c1-5-6-7-11-36-28-46-41(49(36)30-35-10-8-9-20-45-35)39(50)33-16-21-47(22-17-33)23-18-43(27-31-12-14-34(44)15-13-31)19-24-48(42(43)51)29-32-25-37(52-2)40(54-4)38(26-32)53-3/h5-15,20,25-26,28,33H,16-19,21-24,27,29-30H2,1-4H3/b6-5+,11-7+
InChIKeyHDCYBFJRTSILGN-LCAICKDSSA-N
MW735.90 g/mol
LogP7.03
Rot. Bonds16

About 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 20712215) has the molecular formula C43H50FN5O5 and a molecular weight of 735.90 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID20712215
Molecular FormulaC43H50FN5O5
Molecular Weight735.90 g/mol
Exact Mass735.38
IUPAC Name3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESC/C=C/C=C/c1cnc(C(=O)C2CCN(CCC3(Cc4ccc(F)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)n1Cc1ccccn1
InChIInChI=1S/C43H50FN5O5/c1-5-6-7-11-36-28-46-41(49(36)30-35-10-8-9-20-45-35)39(50)33-16-21-47(22-17-33)23-18-43(27-31-12-14-34(44)15-13-31)19-24-48(42(43)51)29-32-25-37(52-2)40(54-4)38(26-32)53-3/h5-15,20,25-26,28,33H,16-19,21-24,27,29-30H2,1-4H3/b6-5+,11-7+
InChIKeyHDCYBFJRTSILGN-LCAICKDSSA-N
XLogP7.03
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 20712215) is 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is C/C=C/C=C/c1cnc(C(=O)C2CCN(CCC3(Cc4ccc(F)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)n1Cc1ccccn1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is HDCYBFJRTSILGN-LCAICKDSSA-N. The full InChI is InChI=1S/C43H50FN5O5/c1-5-6-7-11-36-28-46-41(49(36)30-35-10-8-9-20-45-35)39(50)33-16-21-47(22-17-33)23-18-43(27-31-12-14-34(44)15-13-31)19-24-48(42(43)51)29-32-25-37(52-2)40(54-4)38(26-32)53-3/h5-15,20,25-26,28,33H,16-19,21-24,27,29-30H2,1-4H3/b6-5+,11-7+.
What are the key properties of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 735.90 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 20712215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).