8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C31H32ClF2N3O — CID 3045886

IUPAC8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccc(Cl)cc2)C12CCN(C1CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C31H32ClF2N3O/c32-24-5-11-28(12-6-24)37-21-35-29(38)31(37)17-19-36(20-18-31)27-13-15-30(16-14-27,22-1-7-25(33)8-2-22)23-3-9-26(34)10-4-23/h1-12,27H,13-21H2,(H,35,38)
InChIKeyPVADHCQRQHNITG-UHFFFAOYSA-N
MW536.07 g/mol
LogP6.28
Rot. Bonds4

About 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 3045886) has the molecular formula C31H32ClF2N3O and a molecular weight of 536.07 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID3045886
Molecular FormulaC31H32ClF2N3O
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC Name8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccc(Cl)cc2)C12CCN(C1CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C31H32ClF2N3O/c32-24-5-11-28(12-6-24)37-21-35-29(38)31(37)17-19-36(20-18-31)27-13-15-30(16-14-27,22-1-7-25(33)8-2-22)23-3-9-26(34)10-4-23/h1-12,27H,13-21H2,(H,35,38)
InChIKeyPVADHCQRQHNITG-UHFFFAOYSA-N
XLogP6.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 3045886) is 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccc(Cl)cc2)C12CCN(C1CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC1)CC2.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PVADHCQRQHNITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N3O/c32-24-5-11-28(12-6-24)37-21-35-29(38)31(37)17-19-36(20-18-31)27-13-15-30(16-14-27,22-1-7-25(33)8-2-22)23-3-9-26(34)10-4-23/h1-12,27H,13-21H2,(H,35,38).
What are the key properties of 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 536.07 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 3045886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).