[3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate

C24H25F3N2O6S — CID 123158468

IUPAC[3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate
SMILESNC(=O)C1(S(=O)(=O)c2cccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c2)CCC2(CCNCC2)C1
InChIInChI=1S/C24H25F3N2O6S/c25-24(26,27)35-17-6-4-16(5-7-17)20(30)34-18-2-1-3-19(14-18)36(32,33)23(21(28)31)9-8-22(15-23)10-12-29-13-11-22/h1-7,14,29H,8-13,15H2,(H2,28,31)
InChIKeyBOMAXVKPVSWLEW-UHFFFAOYSA-N
MW526.53 g/mol
LogP3.36
Rot. Bonds6

About [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate

[3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate (PubChem CID 123158468) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate
PubChem CID123158468
Molecular FormulaC24H25F3N2O6S
Molecular Weight526.53 g/mol
Exact Mass526.14
IUPAC Name[3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate
SMILESNC(=O)C1(S(=O)(=O)c2cccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c2)CCC2(CCNCC2)C1
InChIInChI=1S/C24H25F3N2O6S/c25-24(26,27)35-17-6-4-16(5-7-17)20(30)34-18-2-1-3-19(14-18)36(32,33)23(21(28)31)9-8-22(15-23)10-12-29-13-11-22/h1-7,14,29H,8-13,15H2,(H2,28,31)
InChIKeyBOMAXVKPVSWLEW-UHFFFAOYSA-N
XLogP3.36
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenoxy]carbonylbenzoic acid
CID 126489884
N-hydroxy-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
CID 118179839
4-[3-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]benzoic acid
CID 118179857
3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
CID 118179865
ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
CID 46938824
N-hydroxy-3-[4-[3-(methylcarbamoyl)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
CID 118734984
4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 142013636
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
N-(4-methylpiperidin-4-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
CID 120567149
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
3-benzoyloxybenzenesulfonic acid
CID 14014369

Frequently Asked Questions

What is the IUPAC name of [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate (CID 123158468) is [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate is NC(=O)C1(S(=O)(=O)c2cccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c2)CCC2(CCNCC2)C1.
What is the InChIKey of [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is BOMAXVKPVSWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c25-24(26,27)35-17-6-4-16(5-7-17)20(30)34-18-2-1-3-19(14-18)36(32,33)23(21(28)31)9-8-22(15-23)10-12-29-13-11-22/h1-7,14,29H,8-13,15H2,(H2,28,31).
What are the key properties of [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate?
[3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 526.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-carbamoyl-8-azaspiro[4.5]decan-3-yl)sulfonyl]phenyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 123158468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).