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(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C26H25FN2O4 — CID 40976973

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1
InChIInChI=1S/C26H25FN2O4/c1-32-23-10-4-18(5-11-23)15-28-26(31)20-14-25(30)29(16-20)22-8-12-24(13-9-22)33-17-19-2-6-21(27)7-3-19/h2-13,20H,14-17H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyBKFXDWBIKBLDPP-FQEVSTJZSA-N
MW448.49 g/mol
LogP4.08
Rot. Bonds8

About (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40976973) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID40976973
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1
InChIInChI=1S/C26H25FN2O4/c1-32-23-10-4-18(5-11-23)15-28-26(31)20-14-25(30)29(16-20)22-8-12-24(13-9-22)33-17-19-2-6-21(27)7-3-19/h2-13,20H,14-17H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyBKFXDWBIKBLDPP-FQEVSTJZSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 40976973) is (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1.
What is the InChIKey of (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BKFXDWBIKBLDPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-32-23-10-4-18(5-11-23)15-28-26(31)20-14-25(30)29(16-20)22-8-12-24(13-9-22)33-17-19-2-6-21(27)7-3-19/h2-13,20H,14-17H2,1H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40976973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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