N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide

C21H22F2N2O2 — CID 56715857

IUPACN-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide
SMILESO=C(Nc1ccc(F)cc1F)c1cccc(CN2[C@@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C21H22F2N2O2/c22-15-4-7-20(19(23)9-15)24-21(27)14-3-1-2-13(8-14)12-25-16-5-6-17(25)11-18(26)10-16/h1-4,7-9,16-18,26H,5-6,10-12H2,(H,24,27)/t16-,17+,18?
InChIKeySANAEUBITGKZTM-JWTNVVGKSA-N
MW372.42 g/mol
LogP3.70
Rot. Bonds4

About N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide

N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide (PubChem CID 56715857) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide
PubChem CID56715857
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC NameN-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide
SMILESO=C(Nc1ccc(F)cc1F)c1cccc(CN2[C@@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C21H22F2N2O2/c22-15-4-7-20(19(23)9-15)24-21(27)14-3-1-2-13(8-14)12-25-16-5-6-17(25)11-18(26)10-16/h1-4,7-9,16-18,26H,5-6,10-12H2,(H,24,27)/t16-,17+,18?
InChIKeySANAEUBITGKZTM-JWTNVVGKSA-N
XLogP3.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
N-(2,4-difluorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9164957
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-difluorophenyl)benzamide
CID 43923148
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171
3-N-cyclopentyl-1-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109051946
3-N-(2,4-difluorophenyl)-1-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057757
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
N-(2,4-difluorophenyl)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 38764784
N-(2-chloro-4-fluorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55542286
1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467044
N-(2,4-difluorophenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156113
5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 145020732

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide?
The IUPAC name of N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide (CID 56715857) is N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide is O=C(Nc1ccc(F)cc1F)c1cccc(CN2[C@@H]3CC[C@H]2CC(O)C3)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide?
The InChIKey is SANAEUBITGKZTM-JWTNVVGKSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-15-4-7-20(19(23)9-15)24-21(27)14-3-1-2-13(8-14)12-25-16-5-6-17(25)11-18(26)10-16/h1-4,7-9,16-18,26H,5-6,10-12H2,(H,24,27)/t16-,17+,18?.
What are the key properties of N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide?
N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide has a molecular weight of 372.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzamide is sourced from PubChem (CID 56715857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).