4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one

C26H26F3N3O — CID 24752634

IUPAC4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)21-10-8-20(9-11-21)25-16-22(25)17-31(18-25)13-4-5-14-32-15-12-23(30-24(32)33)19-6-2-1-3-7-19/h1-3,6-12,15,22H,4-5,13-14,16-18H2/t22-,25+/m0/s1
InChIKeyJRKAYHKJOITOOX-WIOPSUGQSA-N
MW453.51 g/mol
LogP4.98
Rot. Bonds7

About 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one

4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (PubChem CID 24752634) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
PubChem CID24752634
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)21-10-8-20(9-11-21)25-16-22(25)17-31(18-25)13-4-5-14-32-15-12-23(30-24(32)33)19-6-2-1-3-7-19/h1-3,6-12,15,22H,4-5,13-14,16-18H2/t22-,25+/m0/s1
InChIKeyJRKAYHKJOITOOX-WIOPSUGQSA-N
XLogP4.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The IUPAC name of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (CID 24752634) is 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.
What is the SMILES notation for 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The canonical SMILES for 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is O=c1nc(-c2ccccc2)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The InChIKey is JRKAYHKJOITOOX-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H26F3N3O/c27-26(28,29)21-10-8-20(9-11-21)25-16-22(25)17-31(18-25)13-4-5-14-32-15-12-23(30-24(32)33)19-6-2-1-3-7-19/h1-3,6-12,15,22H,4-5,13-14,16-18H2/t22-,25+/m0/s1.
What are the key properties of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one has a molecular weight of 453.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is sourced from PubChem (CID 24752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).