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

C26H26F3N3O — CID 24750636

IUPAC5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESO=c1ncc(-c2ccccc2)cn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)22-10-8-21(9-11-22)25-14-23(25)17-31(18-25)12-4-5-13-32-16-20(15-30-24(32)33)19-6-2-1-3-7-19/h1-3,6-11,15-16,23H,4-5,12-14,17-18H2/t23-,25+/m0/s1
InChIKeyJNSNSHOPZCLZRS-UKILVPOCSA-N
MW453.51 g/mol
LogP4.98
Rot. Bonds7

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

5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (PubChem CID 24750636) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is 5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.

Molecular Properties

Compound Name5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
PubChem CID24750636
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESO=c1ncc(-c2ccccc2)cn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)22-10-8-21(9-11-22)25-14-23(25)17-31(18-25)12-4-5-13-32-16-20(15-30-24(32)33)19-6-2-1-3-7-19/h1-3,6-11,15-16,23H,4-5,12-14,17-18H2/t23-,25+/m0/s1
InChIKeyJNSNSHOPZCLZRS-UKILVPOCSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-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 5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (CID 24750636) is 5-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 5-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 5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is O=c1ncc(-c2ccccc2)cn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The InChIKey is JNSNSHOPZCLZRS-UKILVPOCSA-N. The full InChI is InChI=1S/C26H26F3N3O/c27-26(28,29)22-10-8-21(9-11-22)25-14-23(25)17-31(18-25)12-4-5-13-32-16-20(15-30-24(32)33)19-6-2-1-3-7-19/h1-3,6-11,15-16,23H,4-5,12-14,17-18H2/t23-,25+/m0/s1.
What are the key properties of 5-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
5-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 5-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 24750636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).