1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride

C26H29ClF3N3O — CID 143551023

IUPAC1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride
SMILESCl.FC(F)(F)c1ccccc1.O=c1nc(-c2ccccc2)ccn1CCCCN1CC2CC2C1
InChIInChI=1S/C19H23N3O.C7H5F3.ClH/c23-19-20-18(15-6-2-1-3-7-15)8-11-22(19)10-5-4-9-21-13-16-12-17(16)14-21;8-7(9,10)6-4-2-1-3-5-6;/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2;1-5H;1H
InChIKeyGREYSPXCWQWISP-UHFFFAOYSA-N
MW491.99 g/mol
LogP5.77
Rot. Bonds6

About 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride

1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride (PubChem CID 143551023) has the molecular formula C26H29ClF3N3O and a molecular weight of 491.99 g/mol. Its IUPAC name is 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride
PubChem CID143551023
Molecular FormulaC26H29ClF3N3O
Molecular Weight491.99 g/mol
Exact Mass491.20
IUPAC Name1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride
SMILESCl.FC(F)(F)c1ccccc1.O=c1nc(-c2ccccc2)ccn1CCCCN1CC2CC2C1
InChIInChI=1S/C19H23N3O.C7H5F3.ClH/c23-19-20-18(15-6-2-1-3-7-15)8-11-22(19)10-5-4-9-21-13-16-12-17(16)14-21;8-7(9,10)6-4-2-1-3-5-6;/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2;1-5H;1H
InChIKeyGREYSPXCWQWISP-UHFFFAOYSA-N
XLogP5.77
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.77
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 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride?
The IUPAC name of 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride (CID 143551023) is 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride.
What is the SMILES notation for 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride?
The canonical SMILES for 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride is Cl.FC(F)(F)c1ccccc1.O=c1nc(-c2ccccc2)ccn1CCCCN1CC2CC2C1.
What is the InChIKey of 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride?
The InChIKey is GREYSPXCWQWISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.C7H5F3.ClH/c23-19-20-18(15-6-2-1-3-7-15)8-11-22(19)10-5-4-9-21-13-16-12-17(16)14-21;8-7(9,10)6-4-2-1-3-5-6;/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2;1-5H;1H.
What are the key properties of 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride?
1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride has a molecular weight of 491.99 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)butyl]-4-phenylpyrimidin-2-one;trifluoromethylbenzene;hydrochloride is sourced from PubChem (CID 143551023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).