(3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

C34H42F2N2O6 — CID 45257091

IUPAC(3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(COC[C@H](C)Oc4cc(F)ccc4F)cc3)cc21
InChIInChI=1S/C34H42F2N2O6/c1-23(44-32-17-27(35)9-10-28(32)36)20-41-21-24-4-7-26(8-5-24)34-30(39)18-37-19-33(34)43-22-25-6-11-31-29(16-25)38(13-15-42-31)12-3-14-40-2/h4-11,16-17,23,30,33-34,37,39H,3,12-15,18-22H2,1-2H3/t23-,30+,33-,34-/m0/s1
InChIKeyJJQDXIRMQVCGEE-GEAZXQQYSA-N
MW612.71 g/mol
LogP4.82
Rot. Bonds14

About (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

(3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 45257091) has the molecular formula C34H42F2N2O6 and a molecular weight of 612.71 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID45257091
Molecular FormulaC34H42F2N2O6
Molecular Weight612.71 g/mol
Exact Mass612.30
IUPAC Name(3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(COC[C@H](C)Oc4cc(F)ccc4F)cc3)cc21
InChIInChI=1S/C34H42F2N2O6/c1-23(44-32-17-27(35)9-10-28(32)36)20-41-21-24-4-7-26(8-5-24)34-30(39)18-37-19-33(34)43-22-25-6-11-31-29(16-25)38(13-15-42-31)12-3-14-40-2/h4-11,16-17,23,30,33-34,37,39H,3,12-15,18-22H2,1-2H3/t23-,30+,33-,34-/m0/s1
InChIKeyJJQDXIRMQVCGEE-GEAZXQQYSA-N
XLogP4.82
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.71
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The IUPAC name of (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 45257091) is (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.
What is the SMILES notation for (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The canonical SMILES for (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(COC[C@H](C)Oc4cc(F)ccc4F)cc3)cc21.
What is the InChIKey of (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The InChIKey is JJQDXIRMQVCGEE-GEAZXQQYSA-N. The full InChI is InChI=1S/C34H42F2N2O6/c1-23(44-32-17-27(35)9-10-28(32)36)20-41-21-24-4-7-26(8-5-24)34-30(39)18-37-19-33(34)43-22-25-6-11-31-29(16-25)38(13-15-42-31)12-3-14-40-2/h4-11,16-17,23,30,33-34,37,39H,3,12-15,18-22H2,1-2H3/t23-,30+,33-,34-/m0/s1.
What are the key properties of (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
(3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 612.71 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-[4-[[(2S)-2-(2,5-difluorophenoxy)propoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 45257091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).