3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C23H30FN5O — CID 68576920

IUPAC3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3Cc2cn(C3CCC(F)CC3)nn2)c1
InChIInChI=1S/C23H30FN5O/c24-18-4-6-20(7-5-18)29-14-19(26-27-29)13-28-21-8-9-22(28)12-17(11-21)15-2-1-3-16(10-15)23(25)30/h1-3,10,14,17-18,20-22H,4-9,11-13H2,(H2,25,30)/t17?,18?,20?,21-,22+
InChIKeyFIGAWHMTAXUESS-BXDLLTFFSA-N
MW411.53 g/mol
LogP3.74
Rot. Bonds5

About 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 68576920) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID68576920
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3Cc2cn(C3CCC(F)CC3)nn2)c1
InChIInChI=1S/C23H30FN5O/c24-18-4-6-20(7-5-18)29-14-19(26-27-29)13-28-21-8-9-22(28)12-17(11-21)15-2-1-3-16(10-15)23(25)30/h1-3,10,14,17-18,20-22H,4-9,11-13H2,(H2,25,30)/t17?,18?,20?,21-,22+
InChIKeyFIGAWHMTAXUESS-BXDLLTFFSA-N
XLogP3.74
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 68576920) is 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3Cc2cn(C3CCC(F)CC3)nn2)c1.
What is the InChIKey of 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is FIGAWHMTAXUESS-BXDLLTFFSA-N. The full InChI is InChI=1S/C23H30FN5O/c24-18-4-6-20(7-5-18)29-14-19(26-27-29)13-28-21-8-9-22(28)12-17(11-21)15-2-1-3-16(10-15)23(25)30/h1-3,10,14,17-18,20-22H,4-9,11-13H2,(H2,25,30)/t17?,18?,20?,21-,22+.
What are the key properties of 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 411.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 68576920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).