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

C26H27ClF3N3O — CID 68698615

IUPAC4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
SMILESCl.O=c1nc(-c2ccccc2)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F3N3O.ClH/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;1H/t22-,25+;/m0./s1
InChIKeyGHRQMYDISLAGJC-RKGTXJDOSA-N
MW489.97 g/mol
LogP5.40
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;hydrochloride

4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride (PubChem CID 68698615) has the molecular formula C26H27ClF3N3O and a molecular weight of 489.97 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;hydrochloride.

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;hydrochloride
PubChem CID68698615
Molecular FormulaC26H27ClF3N3O
Molecular Weight489.97 g/mol
Exact Mass489.18
IUPAC Name4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
SMILESCl.O=c1nc(-c2ccccc2)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H26F3N3O.ClH/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;1H/t22-,25+;/m0./s1
InChIKeyGHRQMYDISLAGJC-RKGTXJDOSA-N
XLogP5.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.97
LogP ≤ 55.40
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;hydrochloride?
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;hydrochloride (CID 68698615) is 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is GHRQMYDISLAGJC-RKGTXJDOSA-N. The full InChI is InChI=1S/C26H26F3N3O.ClH/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;1H/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;hydrochloride?
4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride has a molecular weight of 489.97 g/mol, XLogP of 5.40, 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;hydrochloride is sourced from PubChem (CID 68698615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).