8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C23H23F3N2O3 — CID 66901833

IUPAC8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O3)c1
InChIInChI=1S/C23H23F3N2O3/c1-16-3-2-4-18(13-16)20(29)27-11-9-22(10-12-27)15-28(21(30)31-22)14-17-5-7-19(8-6-17)23(24,25)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKAESMMZKMJISAR-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.64
Rot. Bonds3

About 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901833) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901833
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O3)c1
InChIInChI=1S/C23H23F3N2O3/c1-16-3-2-4-18(13-16)20(29)27-11-9-22(10-12-27)15-28(21(30)31-22)14-17-5-7-19(8-6-17)23(24,25)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKAESMMZKMJISAR-UHFFFAOYSA-N
XLogP4.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901833) is 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1cccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O3)c1.
What is the InChIKey of 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is KAESMMZKMJISAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-16-3-2-4-18(13-16)20(29)27-11-9-22(10-12-27)15-28(21(30)31-22)14-17-5-7-19(8-6-17)23(24,25)26/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 432.44 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbenzoyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).