N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C24H23F3N6O4 — CID 163978093

IUPACN-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@@]12CN(c3nccc(C(F)(F)F)n3)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O
InChIInChI=1S/C24H23F3N6O4/c1-3-23-12-33(21-28-10-9-15(29-21)24(25,26)27)16(17(23)34)20(37-23)32-11-13(2)18(31-22(32)36)30-19(35)14-7-5-4-6-8-14/h4-11,16-17,20,34H,3,12H2,1-2H3,(H,30,31,35,36)/t16-,17+,20-,23+/m1/s1
InChIKeyBWCITQDXOCMORL-UGBDLMATSA-N
MW516.48 g/mol
LogP2.54
Rot. Bonds5

About N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 163978093) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
PubChem CID163978093
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC NameN-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@@]12CN(c3nccc(C(F)(F)F)n3)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O
InChIInChI=1S/C24H23F3N6O4/c1-3-23-12-33(21-28-10-9-15(29-21)24(25,26)27)16(17(23)34)20(37-23)32-11-13(2)18(31-22(32)36)30-19(35)14-7-5-4-6-8-14/h4-11,16-17,20,34H,3,12H2,1-2H3,(H,30,31,35,36)/t16-,17+,20-,23+/m1/s1
InChIKeyBWCITQDXOCMORL-UGBDLMATSA-N
XLogP2.54
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[5-[2-(2-hydroxyethoxy)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90442611
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
CID 11913347
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methylbenzamide
CID 11913354
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 26744678
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methylbenzamide
CID 11912927
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 171750973
4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54642929
4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54642930
US20250136586, Example 91
CID 176343293
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28962027
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28962033
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
CID 11912918

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 163978093) is N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is CC[C@@]12CN(c3nccc(C(F)(F)F)n3)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O.
What is the InChIKey of N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is BWCITQDXOCMORL-UGBDLMATSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c1-3-23-12-33(21-28-10-9-15(29-21)24(25,26)27)16(17(23)34)20(37-23)32-11-13(2)18(31-22(32)36)30-19(35)14-7-5-4-6-8-14/h4-11,16-17,20,34H,3,12H2,1-2H3,(H,30,31,35,36)/t16-,17+,20-,23+/m1/s1.
What are the key properties of N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 516.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 163978093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).