2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)

C24H25F6N3O6 — CID 155846227

IUPAC2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C[C@@H]3C(CC(=O)Nc4cccnc4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.2C2HF3O2/c1-25-16-6-4-14(5-7-16)11-23-12-18-17(19(18)13-23)9-20(24)22-15-3-2-8-21-10-15;2*3-2(4,5)1(6)7/h2-8,10,17-19H,9,11-13H2,1H3,(H,22,24);2*(H,6,7)/t17?,18-,19+;;
InChIKeyXPCSNYPVGQDOGI-SOQUCMFSSA-N
MW565.47 g/mol
LogP4.06
Rot. Bonds6

About 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846227) has the molecular formula C24H25F6N3O6 and a molecular weight of 565.47 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846227
Molecular FormulaC24H25F6N3O6
Molecular Weight565.47 g/mol
Exact Mass565.16
IUPAC Name2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C[C@@H]3C(CC(=O)Nc4cccnc4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.2C2HF3O2/c1-25-16-6-4-14(5-7-16)11-23-12-18-17(19(18)13-23)9-20(24)22-15-3-2-8-21-10-15;2*3-2(4,5)1(6)7/h2-8,10,17-19H,9,11-13H2,1H3,(H,22,24);2*(H,6,7)/t17?,18-,19+;;
InChIKeyXPCSNYPVGQDOGI-SOQUCMFSSA-N
XLogP4.06
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851010
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
N-(4-methoxyphenyl)-2-[(R)-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfinyl]acetamide
CID 51552612
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
2-[(1S,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155825937
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
2-[(3aR,7S,7aS)-2-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155836827
(3aS,4R,7aS)-6-[(3-methoxyphenyl)methyl]-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875444
2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828781
2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155842866
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 171696011

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155846227) is 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2C[C@@H]3C(CC(=O)Nc4cccnc4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XPCSNYPVGQDOGI-SOQUCMFSSA-N. The full InChI is InChI=1S/C20H23N3O2.2C2HF3O2/c1-25-16-6-4-14(5-7-16)11-23-12-18-17(19(18)13-23)9-20(24)22-15-3-2-8-21-10-15;2*3-2(4,5)1(6)7/h2-8,10,17-19H,9,11-13H2,1H3,(H,22,24);2*(H,6,7)/t17?,18-,19+;;.
What are the key properties of 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).