[2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate

C32H35F3N2O7S — CID 87919715

IUPAC[2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOCCCN1C(=O)COc2ccc(COC3CN(Cc4ccccc4)CCC3c3ccccc3OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C32H35F3N2O7S/c1-41-17-7-15-37-27-18-24(12-13-29(27)43-22-31(37)38)21-42-30-20-36(19-23-8-3-2-4-9-23)16-14-26(30)25-10-5-6-11-28(25)44-45(39,40)32(33,34)35/h2-6,8-13,18,26,30H,7,14-17,19-22H2,1H3
InChIKeyULQLWUINLNMMHF-UHFFFAOYSA-N
MW648.70 g/mol
LogP5.25
Rot. Bonds12

About [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate

[2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 87919715) has the molecular formula C32H35F3N2O7S and a molecular weight of 648.70 g/mol. Its IUPAC name is [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID87919715
Molecular FormulaC32H35F3N2O7S
Molecular Weight648.70 g/mol
Exact Mass648.21
IUPAC Name[2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate
SMILESCOCCCN1C(=O)COc2ccc(COC3CN(Cc4ccccc4)CCC3c3ccccc3OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C32H35F3N2O7S/c1-41-17-7-15-37-27-18-24(12-13-29(27)43-22-31(37)38)21-42-30-20-36(19-23-8-3-2-4-9-23)16-14-26(30)25-10-5-6-11-28(25)44-45(39,40)32(33,34)35/h2-6,8-13,18,26,30H,7,14-17,19-22H2,1H3
InChIKeyULQLWUINLNMMHF-UHFFFAOYSA-N
XLogP5.25
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate (CID 87919715) is [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate is COCCCN1C(=O)COc2ccc(COC3CN(Cc4ccccc4)CCC3c3ccccc3OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is ULQLWUINLNMMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O7S/c1-41-17-7-15-37-27-18-24(12-13-29(27)43-22-31(37)38)21-42-30-20-36(19-23-8-3-2-4-9-23)16-14-26(30)25-10-5-6-11-28(25)44-45(39,40)32(33,34)35/h2-6,8-13,18,26,30H,7,14-17,19-22H2,1H3.
What are the key properties of [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate?
[2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 648.70 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87919715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).