(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C24H27F3N2O5 — CID 155859930

IUPAC(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C[C@H]3C[C@H](C(=O)NCc4ccccc4)[C@@H](C2)O3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N2O3.C2HF3O2/c1-26-18-9-7-17(8-10-18)13-24-14-19-11-20(21(15-24)27-19)22(25)23-12-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-10,19-21H,11-15H2,1H3,(H,23,25);(H,6,7)/t19-,20+,21-;/m1./s1
InChIKeyQIHFGCHGNWMIKH-SXWPHCFWSA-N
MW480.48 g/mol
LogP3.23
Rot. Bonds6

About (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155859930) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155859930
Molecular FormulaC24H27F3N2O5
Molecular Weight480.48 g/mol
Exact Mass480.19
IUPAC Name(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C[C@H]3C[C@H](C(=O)NCc4ccccc4)[C@@H](C2)O3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N2O3.C2HF3O2/c1-26-18-9-7-17(8-10-18)13-24-14-19-11-20(21(15-24)27-19)22(25)23-12-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-10,19-21H,11-15H2,1H3,(H,23,25);(H,6,7)/t19-,20+,21-;/m1./s1
InChIKeyQIHFGCHGNWMIKH-SXWPHCFWSA-N
XLogP3.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155859930) is (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2C[C@H]3C[C@H](C(=O)NCc4ccccc4)[C@@H](C2)O3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QIHFGCHGNWMIKH-SXWPHCFWSA-N. The full InChI is InChI=1S/C22H26N2O3.C2HF3O2/c1-26-18-9-7-17(8-10-18)13-24-14-19-11-20(21(15-24)27-19)22(25)23-12-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-10,19-21H,11-15H2,1H3,(H,23,25);(H,6,7)/t19-,20+,21-;/m1./s1.
What are the key properties of (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 480.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).