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

C21H24F3N3O — CID 24752635

IUPAC4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESCc1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1
InChIInChI=1S/C21H24F3N3O/c1-15-8-11-27(19(28)25-15)10-3-2-9-26-13-18-12-20(18,14-26)16-4-6-17(7-5-16)21(22,23)24/h4-8,11,18H,2-3,9-10,12-14H2,1H3/t18-,20+/m0/s1
InChIKeyRSBDWRKMDMOKAI-AZUAARDMSA-N
MW391.44 g/mol
LogP3.62
Rot. Bonds6

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

4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (PubChem CID 24752635) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
PubChem CID24752635
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESCc1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1
InChIInChI=1S/C21H24F3N3O/c1-15-8-11-27(19(28)25-15)10-3-2-9-26-13-18-12-20(18,14-26)16-4-6-17(7-5-16)21(22,23)24/h4-8,11,18H,2-3,9-10,12-14H2,1H3/t18-,20+/m0/s1
InChIKeyRSBDWRKMDMOKAI-AZUAARDMSA-N
XLogP3.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.62
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-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The IUPAC name of 4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (CID 24752635) is 4-methyl-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 4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The canonical SMILES for 4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is Cc1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.
What is the InChIKey of 4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The InChIKey is RSBDWRKMDMOKAI-AZUAARDMSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-15-8-11-27(19(28)25-15)10-3-2-9-26-13-18-12-20(18,14-26)16-4-6-17(7-5-16)21(22,23)24/h4-8,11,18H,2-3,9-10,12-14H2,1H3/t18-,20+/m0/s1.
What are the key properties of 4-methyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
4-methyl-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 391.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 24752635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).