1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C28H34F3N3O3S — CID 130201387

IUPAC1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)N2CC1CCC1
InChIInChI=1S/C28H34F3N3O3S/c1-32-27(21-9-4-3-5-10-21)15-13-26(14-16-27)19-33(25(35)34(26)18-20-7-6-8-20)23-12-11-22(28(29,30)31)17-24(23)38(2,36)37/h3-5,9-12,17,20,32H,6-8,13-16,18-19H2,1-2H3
InChIKeyFQEIVXLTTZUWAD-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.58
Rot. Bonds6

About 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201387) has the molecular formula C28H34F3N3O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201387
Molecular FormulaC28H34F3N3O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC Name1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)N2CC1CCC1
InChIInChI=1S/C28H34F3N3O3S/c1-32-27(21-9-4-3-5-10-21)15-13-26(14-16-27)19-33(25(35)34(26)18-20-7-6-8-20)23-12-11-22(28(29,30)31)17-24(23)38(2,36)37/h3-5,9-12,17,20,32H,6-8,13-16,18-19H2,1-2H3
InChIKeyFQEIVXLTTZUWAD-UHFFFAOYSA-N
XLogP5.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10807988, Example SC_3154
CID 130201005
US10807988, Example SC_3291
CID 130201012
US10807988, Example SC_3032
CID 130201226
US10807988, Example SC_3084
CID 130201238
US10807988, Example SC_3107
CID 130201319
US10807988, Example SC_3089
CID 130201429
US10807988, Example SC_3280
CID 130201511
US10807988, Example SC_3290
CID 130201534
US10807988, Example SC_3008
CID 130200966
US10807988, Example SC_3265
CID 130200877
US10807988, Example SC_3123
CID 130201049
US10807988, Example SC_3264
CID 130201120

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201387) is 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is FQEIVXLTTZUWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3S/c1-32-27(21-9-4-3-5-10-21)15-13-26(14-16-27)19-33(25(35)34(26)18-20-7-6-8-20)23-12-11-22(28(29,30)31)17-24(23)38(2,36)37/h3-5,9-12,17,20,32H,6-8,13-16,18-19H2,1-2H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 549.66 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(methylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).