4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one

C27H30F2N4O2 — CID 137299004

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H30F2N4O2/c1-18-7-9-19(10-8-18)24(34)32-13-11-27(12-14-32)25(30-22-5-3-2-4-6-22)31-26(35)33(27)23-16-20(28)15-21(29)17-23/h7-10,15-17,22H,2-6,11-14H2,1H3,(H,30,31,35)
InChIKeyMCHIBHLLUUYXOG-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.21
Rot. Bonds3

About 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 137299004) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID137299004
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H30F2N4O2/c1-18-7-9-19(10-8-18)24(34)32-13-11-27(12-14-32)25(30-22-5-3-2-4-6-22)31-26(35)33(27)23-16-20(28)15-21(29)17-23/h7-10,15-17,22H,2-6,11-14H2,1H3,(H,30,31,35)
InChIKeyMCHIBHLLUUYXOG-UHFFFAOYSA-N
XLogP5.21
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 137299004) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one is Cc1ccc(C(=O)N2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is MCHIBHLLUUYXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-18-7-9-19(10-8-18)24(34)32-13-11-27(12-14-32)25(30-22-5-3-2-4-6-22)31-26(35)33(27)23-16-20(28)15-21(29)17-23/h7-10,15-17,22H,2-6,11-14H2,1H3,(H,30,31,35).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 480.56 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3,5-difluorophenyl)-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137299004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).