8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C21H27F3N2O5S — CID 59578019

IUPAC8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOC(CS(=O)(=O)N1CCC2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)CC1)C1CC1
InChIInChI=1S/C21H27F3N2O5S/c1-30-18(15-2-3-15)14-32(28,29)25-11-8-20(9-12-25)10-13-26(19(20)27)16-4-6-17(7-5-16)31-21(22,23)24/h4-7,15,18H,2-3,8-14H2,1H3
InChIKeyOIPPJMFHDKHWGU-UHFFFAOYSA-N
MW476.52 g/mol
LogP3.16
Rot. Bonds7

About 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 59578019) has the molecular formula C21H27F3N2O5S and a molecular weight of 476.52 g/mol. Its IUPAC name is 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID59578019
Molecular FormulaC21H27F3N2O5S
Molecular Weight476.52 g/mol
Exact Mass476.16
IUPAC Name8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOC(CS(=O)(=O)N1CCC2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)CC1)C1CC1
InChIInChI=1S/C21H27F3N2O5S/c1-30-18(15-2-3-15)14-32(28,29)25-11-8-20(9-12-25)10-13-26(19(20)27)16-4-6-17(7-5-16)31-21(22,23)24/h4-7,15,18H,2-3,8-14H2,1H3
InChIKeyOIPPJMFHDKHWGU-UHFFFAOYSA-N
XLogP3.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-1-(ethylsulfonyl)-4-piperidinecarboxamide
CID 2953626
(5RS,6RS)-8-Cyclopropanesulfonyl-6-hydroxy-2-(4-trifluoromethoxy-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 56602663
6-Hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 56602664
(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71008866
(3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009110
(3aS,7aR)-2-(3-methylbutylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009112
N-(2-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}ethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 16029811
1-(4-methoxyphenyl)-5-oxo-N-{2-[(4-phenylpiperazin-1-yl)sulfonyl]ethyl}pyrrolidine-3-carboxamide
CID 16029881
N-(4-methoxyphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1082595
N-(2-((4-(4-methoxyphenyl)piperazin-1-yl)sulfonyl)ethyl)cyclopropanecarboxamide
CID 18565443
(3R)-1-ethylsulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 94782036
N-[4-(difluoromethoxy)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 25947731

Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 59578019) is 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one is COC(CS(=O)(=O)N1CCC2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)CC1)C1CC1.
What is the InChIKey of 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is OIPPJMFHDKHWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O5S/c1-30-18(15-2-3-15)14-32(28,29)25-11-8-20(9-12-25)10-13-26(19(20)27)16-4-6-17(7-5-16)31-21(22,23)24/h4-7,15,18H,2-3,8-14H2,1H3.
What are the key properties of 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 476.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclopropyl-2-methoxyethyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 59578019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).