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

C26H25F4N3O — CID 68694958

IUPAC4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2F)ccn1CCCCC1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C26H25F4N3O/c27-22-7-2-1-6-21(22)23-12-14-33(24(34)31-23)13-4-3-5-20-15-19-16-25(19,32-20)17-8-10-18(11-9-17)26(28,29)30/h1-2,6-12,14,19-20,32H,3-5,13,15-16H2/t19-,20?,25-/m1/s1
InChIKeyKUDIHKSPKCVJGM-HZSTXLHUSA-N
MW471.50 g/mol
LogP5.52
Rot. Bonds7

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

4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (PubChem CID 68694958) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
PubChem CID68694958
Molecular FormulaC26H25F4N3O
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Name4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2F)ccn1CCCCC1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C26H25F4N3O/c27-22-7-2-1-6-21(22)23-12-14-33(24(34)31-23)13-4-3-5-20-15-19-16-25(19,32-20)17-8-10-18(11-9-17)26(28,29)30/h1-2,6-12,14,19-20,32H,3-5,13,15-16H2/t19-,20?,25-/m1/s1
InChIKeyKUDIHKSPKCVJGM-HZSTXLHUSA-N
XLogP5.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
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-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The IUPAC name of 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (CID 68694958) is 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.
What is the SMILES notation for 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The canonical SMILES for 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is O=c1nc(-c2ccccc2F)ccn1CCCCC1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The InChIKey is KUDIHKSPKCVJGM-HZSTXLHUSA-N. The full InChI is InChI=1S/C26H25F4N3O/c27-22-7-2-1-6-21(22)23-12-14-33(24(34)31-23)13-4-3-5-20-15-19-16-25(19,32-20)17-8-10-18(11-9-17)26(28,29)30/h1-2,6-12,14,19-20,32H,3-5,13,15-16H2/t19-,20?,25-/m1/s1.
What are the key properties of 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one has a molecular weight of 471.50 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is sourced from PubChem (CID 68694958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).