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

C26H26ClF4N3O — CID 68699528

IUPAC4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
SMILESCl.O=c1nc(-c2ccccc2F)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H25F4N3O.ClH/c27-22-6-2-1-5-21(22)23-11-14-33(24(34)31-23)13-4-3-12-32-16-20-15-25(20,17-32)18-7-9-19(10-8-18)26(28,29)30;/h1-2,5-11,14,20H,3-4,12-13,15-17H2;1H/t20-,25+;/m0./s1
InChIKeyWIEGJBWZKHKVHV-XWGBWKJCSA-N
MW507.96 g/mol
LogP5.54
Rot. Bonds7

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

4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride (PubChem CID 68699528) has the molecular formula C26H26ClF4N3O and a molecular weight of 507.96 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-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-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
PubChem CID68699528
Molecular FormulaC26H26ClF4N3O
Molecular Weight507.96 g/mol
Exact Mass507.17
IUPAC Name4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
SMILESCl.O=c1nc(-c2ccccc2F)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H25F4N3O.ClH/c27-22-6-2-1-5-21(22)23-11-14-33(24(34)31-23)13-4-3-12-32-16-20-15-25(20,17-32)18-7-9-19(10-8-18)26(28,29)30;/h1-2,5-11,14,20H,3-4,12-13,15-17H2;1H/t20-,25+;/m0./s1
InChIKeyWIEGJBWZKHKVHV-XWGBWKJCSA-N
XLogP5.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.96
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-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-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride (CID 68699528) is 4-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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(-c2ccccc2F)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride?
The InChIKey is WIEGJBWZKHKVHV-XWGBWKJCSA-N. The full InChI is InChI=1S/C26H25F4N3O.ClH/c27-22-6-2-1-5-21(22)23-11-14-33(24(34)31-23)13-4-3-12-32-16-20-15-25(20,17-32)18-7-9-19(10-8-18)26(28,29)30;/h1-2,5-11,14,20H,3-4,12-13,15-17H2;1H/t20-,25+;/m0./s1.
What are the key properties of 4-(2-fluorophenyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride?
4-(2-fluorophenyl)-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 507.96 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 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]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 68699528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).