butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C23H27F3N2O3S — CID 135388662

IUPACbutyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCCCOC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C23H27F3N2O3S/c1-2-3-13-31-21(30)27-11-8-22(9-12-27)7-4-10-28(22)20(29)19-14-16-5-6-17(23(24,25)26)15-18(16)32-19/h5-6,14-15H,2-4,7-13H2,1H3
InChIKeyARVVJZUTBFNGBM-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.93
Rot. Bonds4

About butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 135388662) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebutyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID135388662
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Namebutyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCCCOC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C23H27F3N2O3S/c1-2-3-13-31-21(30)27-11-8-22(9-12-27)7-4-10-28(22)20(29)19-14-16-5-6-17(23(24,25)26)15-18(16)32-19/h5-6,14-15H,2-4,7-13H2,1H3
InChIKeyARVVJZUTBFNGBM-UHFFFAOYSA-N
XLogP5.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 135388662) is butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CCCCOC(=O)N1CCC2(CCCN2C(=O)c2cc3ccc(C(F)(F)F)cc3s2)CC1.
What is the InChIKey of butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ARVVJZUTBFNGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S/c1-2-3-13-31-21(30)27-11-8-22(9-12-27)7-4-10-28(22)20(29)19-14-16-5-6-17(23(24,25)26)15-18(16)32-19/h5-6,14-15H,2-4,7-13H2,1H3.
What are the key properties of butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135388662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).