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

C26H27F3N4O — CID 24752777

IUPAC4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESCc1ncccc1-c1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1
InChIInChI=1S/C26H27F3N4O/c1-18-22(5-4-11-30-18)23-10-14-33(24(34)31-23)13-3-2-12-32-16-21-15-25(21,17-32)19-6-8-20(9-7-19)26(27,28)29/h4-11,14,21H,2-3,12-13,15-17H2,1H3/t21-,25+/m0/s1
InChIKeyAGLWILLDXZQSOO-SQJMNOBHSA-N
MW468.52 g/mol
LogP4.69
Rot. Bonds7

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

4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (PubChem CID 24752777) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
PubChem CID24752777
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one
SMILESCc1ncccc1-c1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1
InChIInChI=1S/C26H27F3N4O/c1-18-22(5-4-11-30-18)23-10-14-33(24(34)31-23)13-3-2-12-32-16-21-15-25(21,17-32)19-6-8-20(9-7-19)26(27,28)29/h4-11,14,21H,2-3,12-13,15-17H2,1H3/t21-,25+/m0/s1
InChIKeyAGLWILLDXZQSOO-SQJMNOBHSA-N
XLogP4.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one (CID 24752777) is 4-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-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-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one is Cc1ncccc1-c1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.
What is the InChIKey of 4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
The InChIKey is AGLWILLDXZQSOO-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-18-22(5-4-11-30-18)23-10-14-33(24(34)31-23)13-3-2-12-32-16-21-15-25(21,17-32)19-6-8-20(9-7-19)26(27,28)29/h4-11,14,21H,2-3,12-13,15-17H2,1H3/t21-,25+/m0/s1.
What are the key properties of 4-(2-methyl-3-pyridinyl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one?
4-(2-methyl-3-pyridinyl)-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 468.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-pyridinyl)-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 24752777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).