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

C31H35F3N2O5 — CID 58000444

IUPAC(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc21
InChIInChI=1S/C31H35F3N2O5/c1-38-15-2-13-36-14-16-39-28-12-3-21(17-26(28)36)20-40-29-19-35-18-27(37)30(29)22-4-8-24(9-5-22)41-25-10-6-23(7-11-25)31(32,33)34/h3-12,17,27,29-30,35,37H,2,13-16,18-20H2,1H3/t27-,29+,30+/m1/s1
InChIKeyCGCUAOQNNGHHEP-GGCFSWKVSA-N
MW572.62 g/mol
LogP5.37
Rot. Bonds10

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

(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol (PubChem CID 58000444) has the molecular formula C31H35F3N2O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol
PubChem CID58000444
Molecular FormulaC31H35F3N2O5
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc21
InChIInChI=1S/C31H35F3N2O5/c1-38-15-2-13-36-14-16-39-28-12-3-21(17-26(28)36)20-40-29-19-35-18-27(37)30(29)22-4-8-24(9-5-22)41-25-10-6-23(7-11-25)31(32,33)34/h3-12,17,27,29-30,35,37H,2,13-16,18-20H2,1H3/t27-,29+,30+/m1/s1
InChIKeyCGCUAOQNNGHHEP-GGCFSWKVSA-N
XLogP5.37
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol?
The IUPAC name of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol (CID 58000444) is (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol?
The canonical SMILES for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc21.
What is the InChIKey of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol?
The InChIKey is CGCUAOQNNGHHEP-GGCFSWKVSA-N. The full InChI is InChI=1S/C31H35F3N2O5/c1-38-15-2-13-36-14-16-39-28-12-3-21(17-26(28)36)20-40-29-19-35-18-27(37)30(29)22-4-8-24(9-5-22)41-25-10-6-23(7-11-25)31(32,33)34/h3-12,17,27,29-30,35,37H,2,13-16,18-20H2,1H3/t27-,29+,30+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol?
(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol has a molecular weight of 572.62 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]piperidin-3-ol is sourced from PubChem (CID 58000444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).