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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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).