1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one

C34H42FN3O4 — CID 11330632

IUPAC1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1cccc(CNC2CNCCC2c2ccc(OCCCOCc3ccccc3F)cc2)c1
InChIInChI=1S/C34H42FN3O4/c35-32-9-2-1-7-28(32)25-40-19-5-20-41-29-13-11-27(12-14-29)31-15-16-36-24-33(31)37-23-26-6-3-8-30(22-26)42-21-18-38-17-4-10-34(38)39/h1-3,6-9,11-14,22,31,33,36-37H,4-5,10,15-21,23-25H2
InChIKeyRLECCNUZRPUNEY-UHFFFAOYSA-N
MW575.73 g/mol
LogP5.05
Rot. Bonds15

About 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 11330632) has the molecular formula C34H42FN3O4 and a molecular weight of 575.73 g/mol. Its IUPAC name is 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID11330632
Molecular FormulaC34H42FN3O4
Molecular Weight575.73 g/mol
Exact Mass575.32
IUPAC Name1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1cccc(CNC2CNCCC2c2ccc(OCCCOCc3ccccc3F)cc2)c1
InChIInChI=1S/C34H42FN3O4/c35-32-9-2-1-7-28(32)25-40-19-5-20-41-29-13-11-27(12-14-29)31-15-16-36-24-33(31)37-23-26-6-3-8-30(22-26)42-21-18-38-17-4-10-34(38)39/h1-3,6-9,11-14,22,31,33,36-37H,4-5,10,15-21,23-25H2
InChIKeyRLECCNUZRPUNEY-UHFFFAOYSA-N
XLogP5.05
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one (CID 11330632) is 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one is O=C1CCCN1CCOc1cccc(CNC2CNCCC2c2ccc(OCCCOCc3ccccc3F)cc2)c1.
What is the InChIKey of 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is RLECCNUZRPUNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O4/c35-32-9-2-1-7-28(32)25-40-19-5-20-41-29-13-11-27(12-14-29)31-15-16-36-24-33(31)37-23-26-6-3-8-30(22-26)42-21-18-38-17-4-10-34(38)39/h1-3,6-9,11-14,22,31,33,36-37H,4-5,10,15-21,23-25H2.
What are the key properties of 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 575.73 g/mol, XLogP of 5.05, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 11330632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).