4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one

C26H29Cl2FN2O — CID 21082574

IUPAC4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCC(c2ccc(Cl)c(Cl)c2)C12CCN(C1CCCCC1c1ccc(F)cc1)CC2
InChIInChI=1S/C26H29Cl2FN2O/c27-22-10-7-18(15-23(22)28)21-16-30-25(32)26(21)11-13-31(14-12-26)24-4-2-1-3-20(24)17-5-8-19(29)9-6-17/h5-10,15,20-21,24H,1-4,11-14,16H2,(H,30,32)
InChIKeySXFSLOXYRHKGHZ-UHFFFAOYSA-N
MW475.44 g/mol
LogP6.15
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one

4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 21082574) has the molecular formula C26H29Cl2FN2O and a molecular weight of 475.44 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID21082574
Molecular FormulaC26H29Cl2FN2O
Molecular Weight475.44 g/mol
Exact Mass474.16
IUPAC Name4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCC(c2ccc(Cl)c(Cl)c2)C12CCN(C1CCCCC1c1ccc(F)cc1)CC2
InChIInChI=1S/C26H29Cl2FN2O/c27-22-10-7-18(15-23(22)28)21-16-30-25(32)26(21)11-13-31(14-12-26)24-4-2-1-3-20(24)17-5-8-19(29)9-6-17/h5-10,15,20-21,24H,1-4,11-14,16H2,(H,30,32)
InChIKeySXFSLOXYRHKGHZ-UHFFFAOYSA-N
XLogP6.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one (CID 21082574) is 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCC(c2ccc(Cl)c(Cl)c2)C12CCN(C1CCCCC1c1ccc(F)cc1)CC2.
What is the InChIKey of 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is SXFSLOXYRHKGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN2O/c27-22-10-7-18(15-23(22)28)21-16-30-25(32)26(21)11-13-31(14-12-26)24-4-2-1-3-20(24)17-5-8-19(29)9-6-17/h5-10,15,20-21,24H,1-4,11-14,16H2,(H,30,32).
What are the key properties of 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 475.44 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-8-[2-(4-fluorophenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 21082574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).