3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione

C26H24F3N3O3 — CID 151652263

IUPAC3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)ccn(CCCC2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)N2)c1=O
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)19-10-8-18(9-11-19)25-16-20(25)15-21(30-25)7-4-13-31-14-12-22(33)32(24(31)35)23(34)17-5-2-1-3-6-17/h1-3,5-6,8-12,14,20-21,30H,4,7,13,15-16H2/t20-,21?,25-/m1/s1
InChIKeyQUTKDNSTFMOIMO-LDJSFYOUSA-N
MW483.49 g/mol
LogP3.77
Rot. Bonds6

About 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione

3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione (PubChem CID 151652263) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
PubChem CID151652263
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)ccn(CCCC2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)N2)c1=O
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)19-10-8-18(9-11-19)25-16-20(25)15-21(30-25)7-4-13-31-14-12-22(33)32(24(31)35)23(34)17-5-2-1-3-6-17/h1-3,5-6,8-12,14,20-21,30H,4,7,13,15-16H2/t20-,21?,25-/m1/s1
InChIKeyQUTKDNSTFMOIMO-LDJSFYOUSA-N
XLogP3.77
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
CID 71161127
5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
CID 151668625
3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione
CID 143550845
1-[3-(benzhydrylamino)propyl]-3-benzoylpyrimidine-2,4-dione
CID 131846915
4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
CID 68698615
3-benzoyl-1-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione;ethane
CID 143550853
2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]isoindole-1,3-dione
CID 139919168
3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
CID 25267898
[2-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]-3-fluoropropyl]sulfanylmethoxy-hydroxy-oxophosphanium
CID 175545674
1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 164941062
4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
CID 24752777
(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 14403378

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione (CID 151652263) is 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione is O=C(c1ccccc1)n1c(=O)ccn(CCCC2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)N2)c1=O.
What is the InChIKey of 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
The InChIKey is QUTKDNSTFMOIMO-LDJSFYOUSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c27-26(28,29)19-10-8-18(9-11-19)25-16-20(25)15-21(30-25)7-4-13-31-14-12-22(33)32(24(31)35)23(34)17-5-2-1-3-6-17/h1-3,5-6,8-12,14,20-21,30H,4,7,13,15-16H2/t20-,21?,25-/m1/s1.
What are the key properties of 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 483.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 151652263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).