2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C25H35F2N3O3 — CID 154484939

IUPAC2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1ccccc1C1CC2CCC(C1)N2CCN(CC1CCC(F)(F)CC1)C(=O)CO
InChIInChI=1S/C25H35F2N3O3/c26-25(27)9-7-17(8-10-25)15-29(23(32)16-31)11-12-30-19-5-6-20(30)14-18(13-19)21-3-1-2-4-22(21)24(28)33/h1-4,17-20,31H,5-16H2,(H2,28,33)
InChIKeyHZCAYEPXYSSDBV-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.14
Rot. Bonds8

About 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 154484939) has the molecular formula C25H35F2N3O3 and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID154484939
Molecular FormulaC25H35F2N3O3
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1ccccc1C1CC2CCC(C1)N2CCN(CC1CCC(F)(F)CC1)C(=O)CO
InChIInChI=1S/C25H35F2N3O3/c26-25(27)9-7-17(8-10-25)15-29(23(32)16-31)11-12-30-19-5-6-20(30)14-18(13-19)21-3-1-2-4-22(21)24(28)33/h1-4,17-20,31H,5-16H2,(H2,28,33)
InChIKeyHZCAYEPXYSSDBV-UHFFFAOYSA-N
XLogP3.14
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide
CID 25211083
3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896238
2-[8-[2-[cyclohexyl(methyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 69090171
3-[8-[2-[(4,4-difluorocyclohexyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 175832144
3-[(1S,5R)-8-[2-[1-adamantylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68549443
6-[8-[2-[cyclohexylmethyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-hydroxycyclohexa-2,4-diene-1-carboxamide
CID 68747079
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183266
3-[8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896205
3-[8-[2-[cyclohexylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183776
4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid
CID 67183596
N-(cyclohexylmethyl)-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
CID 68549968
2-(3,5-diaminocyclohexyl)benzamide
CID 68506787

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 154484939) is 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1ccccc1C1CC2CCC(C1)N2CCN(CC1CCC(F)(F)CC1)C(=O)CO.
What is the InChIKey of 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is HZCAYEPXYSSDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N3O3/c26-25(27)9-7-17(8-10-25)15-29(23(32)16-31)11-12-30-19-5-6-20(30)14-18(13-19)21-3-1-2-4-22(21)24(28)33/h1-4,17-20,31H,5-16H2,(H2,28,33).
What are the key properties of 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 463.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 154484939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).