3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide

C29H30F2N2O2 — CID 11213696

IUPAC3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide
SMILESO=C(CCN1[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIInChI=1S/C29H30F2N2O2/c30-22-10-6-20(7-11-22)29(21-8-12-23(31)13-9-21)35-27-18-25-14-15-26(19-27)33(25)17-16-28(34)32-24-4-2-1-3-5-24/h1-13,25-27,29H,14-19H2,(H,32,34)/t25-,26+,27?
InChIKeyFYMLZFJXJDKZKY-ZVBBVAIHSA-N
MW476.57 g/mol
LogP6.09
Rot. Bonds8

About 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide

3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide (PubChem CID 11213696) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide
PubChem CID11213696
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide
SMILESO=C(CCN1[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
InChIInChI=1S/C29H30F2N2O2/c30-22-10-6-20(7-11-22)29(21-8-12-23(31)13-9-21)35-27-18-25-14-15-26(19-27)33(25)17-16-28(34)32-24-4-2-1-3-5-24/h1-13,25-27,29H,14-19H2,(H,32,34)/t25-,26+,27?
InChIKeyFYMLZFJXJDKZKY-ZVBBVAIHSA-N
XLogP6.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide (CID 11213696) is 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide is O=C(CCN1[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1.
What is the InChIKey of 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide?
The InChIKey is FYMLZFJXJDKZKY-ZVBBVAIHSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c30-22-10-6-20(7-11-22)29(21-8-12-23(31)13-9-21)35-27-18-25-14-15-26(19-27)33(25)17-16-28(34)32-24-4-2-1-3-5-24/h1-13,25-27,29H,14-19H2,(H,32,34)/t25-,26+,27?.
What are the key properties of 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide?
3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide has a molecular weight of 476.57 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-N-phenylpropanamide is sourced from PubChem (CID 11213696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).