8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

C21H25ClF3N3O2 — CID 67164245

IUPAC8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)c1cc(C(F)(F)F)ccc1Cl)CC2
InChIInChI=1S/C21H25ClF3N3O2/c1-4-9-28-19(30)17(13(2)3)26-20(28)7-10-27(11-8-20)18(29)15-12-14(21(23,24)25)5-6-16(15)22/h4-6,12-13,17,26H,1,7-11H2,2-3H3
InChIKeyGNGDYYFKCCDNFK-UHFFFAOYSA-N
MW443.90 g/mol
LogP3.93
Rot. Bonds4

About 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67164245) has the molecular formula C21H25ClF3N3O2 and a molecular weight of 443.90 g/mol. Its IUPAC name is 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67164245
Molecular FormulaC21H25ClF3N3O2
Molecular Weight443.90 g/mol
Exact Mass443.16
IUPAC Name8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)c1cc(C(F)(F)F)ccc1Cl)CC2
InChIInChI=1S/C21H25ClF3N3O2/c1-4-9-28-19(30)17(13(2)3)26-20(28)7-10-27(11-8-20)18(29)15-12-14(21(23,24)25)5-6-16(15)22/h4-6,12-13,17,26H,1,7-11H2,2-3H3
InChIKeyGNGDYYFKCCDNFK-UHFFFAOYSA-N
XLogP3.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 67164245) is 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)c1cc(C(F)(F)F)ccc1Cl)CC2.
What is the InChIKey of 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is GNGDYYFKCCDNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O2/c1-4-9-28-19(30)17(13(2)3)26-20(28)7-10-27(11-8-20)18(29)15-12-14(21(23,24)25)5-6-16(15)22/h4-6,12-13,17,26H,1,7-11H2,2-3H3.
What are the key properties of 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 443.90 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67164245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).