4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride

C27H32F4N2O — CID 45263437

IUPAC4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride
SMILESF.O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(C(F)(F)F)cc3)CCCCC1)CC2
InChIInChI=1S/C27H31F3N2O.FH/c28-27(29,30)22-11-9-21(10-12-22)26(13-5-2-6-14-26)32-17-15-25(16-18-32)23(19-31-24(25)33)20-7-3-1-4-8-20;/h1,3-4,7-12,23H,2,5-6,13-19H2,(H,31,33);1H
InChIKeyWLCBVJOVUQOVKP-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.01
Rot. Bonds3

About 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride

4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride (PubChem CID 45263437) has the molecular formula C27H32F4N2O and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride.

Molecular Properties

Compound Name4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride
PubChem CID45263437
Molecular FormulaC27H32F4N2O
Molecular Weight476.56 g/mol
Exact Mass476.25
IUPAC Name4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride
SMILESF.O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(C(F)(F)F)cc3)CCCCC1)CC2
InChIInChI=1S/C27H31F3N2O.FH/c28-27(29,30)22-11-9-21(10-12-22)26(13-5-2-6-14-26)32-17-15-25(16-18-32)23(19-31-24(25)33)20-7-3-1-4-8-20;/h1,3-4,7-12,23H,2,5-6,13-19H2,(H,31,33);1H
InChIKeyWLCBVJOVUQOVKP-UHFFFAOYSA-N
XLogP6.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride?
The IUPAC name of 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride (CID 45263437) is 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride.
What is the SMILES notation for 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride?
The canonical SMILES for 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride is F.O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(C(F)(F)F)cc3)CCCCC1)CC2.
What is the InChIKey of 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride?
The InChIKey is WLCBVJOVUQOVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O.FH/c28-27(29,30)22-11-9-21(10-12-22)26(13-5-2-6-14-26)32-17-15-25(16-18-32)23(19-31-24(25)33)20-7-3-1-4-8-20;/h1,3-4,7-12,23H,2,5-6,13-19H2,(H,31,33);1H.
What are the key properties of 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride?
4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride has a molecular weight of 476.56 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-8-[1-[4-(trifluoromethyl)phenyl]cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one;hydrofluoride is sourced from PubChem (CID 45263437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).