(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C25H31FN2O3 — CID 28960391

IUPAC(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31FN2O3/c26-20-8-6-19(7-9-20)15-27-22-21-16-30-25(31-21)23(24(22)29)28-12-10-18(11-13-28)14-17-4-2-1-3-5-17/h1-9,18,21-25,27,29H,10-16H2/t21-,22-,23-,24+,25-/m1/s1
InChIKeyOXMTTXYWPJXZMT-UUFXTFJOSA-N
MW426.53 g/mol
LogP2.72
Rot. Bonds6

About (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960391) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960391
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31FN2O3/c26-20-8-6-19(7-9-20)15-27-22-21-16-30-25(31-21)23(24(22)29)28-12-10-18(11-13-28)14-17-4-2-1-3-5-17/h1-9,18,21-25,27,29H,10-16H2/t21-,22-,23-,24+,25-/m1/s1
InChIKeyOXMTTXYWPJXZMT-UUFXTFJOSA-N
XLogP2.72
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960391) is (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is OXMTTXYWPJXZMT-UUFXTFJOSA-N. The full InChI is InChI=1S/C25H31FN2O3/c26-20-8-6-19(7-9-20)15-27-22-21-16-30-25(31-21)23(24(22)29)28-12-10-18(11-13-28)14-17-4-2-1-3-5-17/h1-9,18,21-25,27,29H,10-16H2/t21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 426.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).