4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one

C25H25F3N4O2 — CID 137298990

IUPAC4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C(c1ccccc1F)N1CCCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C25H25F3N4O2/c26-16-12-17(27)14-19(13-16)32-24(34)30-23(29-18-6-1-2-7-18)25(32)10-5-11-31(15-25)22(33)20-8-3-4-9-21(20)28/h3-4,8-9,12-14,18H,1-2,5-7,10-11,15H2,(H,29,30,34)
InChIKeyHMFGRMSHIYKJCF-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.65
Rot. Bonds3

About 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298990) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298990
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C(c1ccccc1F)N1CCCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C25H25F3N4O2/c26-16-12-17(27)14-19(13-16)32-24(34)30-23(29-18-6-1-2-7-18)25(32)10-5-11-31(15-25)22(33)20-8-3-4-9-21(20)28/h3-4,8-9,12-14,18H,1-2,5-7,10-11,15H2,(H,29,30,34)
InChIKeyHMFGRMSHIYKJCF-UHFFFAOYSA-N
XLogP4.65
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.65
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-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298990) is 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one is O=C(c1ccccc1F)N1CCCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is HMFGRMSHIYKJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c26-16-12-17(27)14-19(13-16)32-24(34)30-23(29-18-6-1-2-7-18)25(32)10-5-11-31(15-25)22(33)20-8-3-4-9-21(20)28/h3-4,8-9,12-14,18H,1-2,5-7,10-11,15H2,(H,29,30,34).
What are the key properties of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 470.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(2-fluorobenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).