5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine

C23H28F3N3O — CID 159111956

IUPAC5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cn1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)20-28-15-18(16-29-20)7-1-3-9-21(19-8-2-6-13-27-19)12-14-30-22(17-21)10-4-5-11-22/h2,6,8,13,15-16H,1,3-5,7,9-12,14,17H2
InChIKeyKEPNHAYLHBAOHV-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.66
Rot. Bonds6

About 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine

5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 159111956) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine
PubChem CID159111956
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cn1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)20-28-15-18(16-29-20)7-1-3-9-21(19-8-2-6-13-27-19)12-14-30-22(17-21)10-4-5-11-22/h2,6,8,13,15-16H,1,3-5,7,9-12,14,17H2
InChIKeyKEPNHAYLHBAOHV-UHFFFAOYSA-N
XLogP5.66
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.66
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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Related Compounds

5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine
CID 153177049
3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 147699072
3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
CID 161027623
2-[(9R)-9-[5-(4-chlorophenyl)pentyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 158822502
2-methoxy-3-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
CID 148726514
3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 159040015
3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile
CID 152783192
2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 159168037
2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile
CID 147809740
3-methoxy-2-methyl-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 158041269
2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyrazine
CID 147911027
4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol
CID 161104243

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine (CID 159111956) is 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine is FC(F)(F)c1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cn1.
What is the InChIKey of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is KEPNHAYLHBAOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O/c24-23(25,26)20-28-15-18(16-29-20)7-1-3-9-21(19-8-2-6-13-27-19)12-14-30-22(17-21)10-4-5-11-22/h2,6,8,13,15-16H,1,3-5,7,9-12,14,17H2.
What are the key properties of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 419.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159111956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).