4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one

C27H27F5N4O2 — CID 137298936

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(C1)/C(=N/C1CCCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C27H27F5N4O2/c28-19-13-20(29)15-22(14-19)36-25(38)34-24(33-21-5-2-1-3-6-21)26(36)11-4-12-35(16-26)23(37)17-7-9-18(10-8-17)27(30,31)32/h7-10,13-15,21H,1-6,11-12,16H2,(H,33,34,38)
InChIKeyKRIAKQIUQDVNER-UHFFFAOYSA-N
MW534.53 g/mol
LogP5.92
Rot. Bonds3

About 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298936) has the molecular formula C27H27F5N4O2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298936
Molecular FormulaC27H27F5N4O2
Molecular Weight534.53 g/mol
Exact Mass534.21
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(C1)/C(=N/C1CCCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C27H27F5N4O2/c28-19-13-20(29)15-22(14-19)36-25(38)34-24(33-21-5-2-1-3-6-21)26(36)11-4-12-35(16-26)23(37)17-7-9-18(10-8-17)27(30,31)32/h7-10,13-15,21H,1-6,11-12,16H2,(H,33,34,38)
InChIKeyKRIAKQIUQDVNER-UHFFFAOYSA-N
XLogP5.92
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.92
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)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298936) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(C1)/C(=N/C1CCCCC1)NC(=O)N2c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is KRIAKQIUQDVNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N4O2/c28-19-13-20(29)15-22(14-19)36-25(38)34-24(33-21-5-2-1-3-6-21)26(36)11-4-12-35(16-26)23(37)17-7-9-18(10-8-17)27(30,31)32/h7-10,13-15,21H,1-6,11-12,16H2,(H,33,34,38).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 534.53 g/mol, XLogP of 5.92, 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)-9-[4-(trifluoromethyl)benzoyl]-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).