N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide

C28H34F3N3O6S — CID 118233731

IUPACN-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
SMILESCCCN1CCC2(CC1)CCC(C(=O)NC(=O)NC)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C28H34F3N3O6S/c1-3-16-34-17-14-26(15-18-34)12-13-27(19-26,24(35)33-25(36)32-2)41(37,38)23-10-8-21(9-11-23)39-20-4-6-22(7-5-20)40-28(29,30)31/h4-11H,3,12-19H2,1-2H3,(H2,32,33,35,36)
InChIKeyMDQPJJIQZIQBRQ-UHFFFAOYSA-N
MW597.66 g/mol
LogP5.02
Rot. Bonds8

About N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide

N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide (PubChem CID 118233731) has the molecular formula C28H34F3N3O6S and a molecular weight of 597.66 g/mol. Its IUPAC name is N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
PubChem CID118233731
Molecular FormulaC28H34F3N3O6S
Molecular Weight597.66 g/mol
Exact Mass597.21
IUPAC NameN-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
SMILESCCCN1CCC2(CC1)CCC(C(=O)NC(=O)NC)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C28H34F3N3O6S/c1-3-16-34-17-14-26(15-18-34)12-13-27(19-26,24(35)33-25(36)32-2)41(37,38)23-10-8-21(9-11-23)39-20-4-6-22(7-5-20)40-28(29,30)31/h4-11H,3,12-19H2,1-2H3,(H2,32,33,35,36)
InChIKeyMDQPJJIQZIQBRQ-UHFFFAOYSA-N
XLogP5.02
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-3-[4-(4-methoxyphenoxy)phenyl]sulfonyl-8-propanoyl-8-azaspiro[4.5]decane-3-carboxamide
CID 160744990
N-hydroxy-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
CID 118179839
ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
CID 46938824
3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
CID 118179865
1-carbamothioyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 142028448
N-hydroxy-3-[4-(4-methoxyphenoxy)phenyl]sulfonyl-8-phenyl-8-azaspiro[4.5]decane-3-carboxamide
CID 72948809
1-benzoyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 22707809
N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid
CID 70091600
1-[(1-butyltriazol-4-yl)methyl]-N-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;1-[(3-butyltriazol-4-yl)methyl]-N-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;bis(tert-butyl(trimethyl)silane);N-methyl-1-prop-2-ynyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 159066655
N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172742819
3-[4-[4-(difluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
CID 118179870
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide (CID 118233731) is N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide is CCCN1CCC2(CC1)CCC(C(=O)NC(=O)NC)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2.
What is the InChIKey of N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is MDQPJJIQZIQBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O6S/c1-3-16-34-17-14-26(15-18-34)12-13-27(19-26,24(35)33-25(36)32-2)41(37,38)23-10-8-21(9-11-23)39-20-4-6-22(7-5-20)40-28(29,30)31/h4-11H,3,12-19H2,1-2H3,(H2,32,33,35,36).
What are the key properties of N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide?
N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 118233731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).