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

C29H36F3N3O3S — CID 130201238

IUPAC1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36F3N3O3S/c1-33(2)28(22-10-5-4-6-11-22)16-14-27(15-17-28)20-34(26(36)35(27)19-21-8-7-9-21)24-13-12-23(29(30,31)32)18-25(24)39(3,37)38/h4-6,10-13,18,21H,7-9,14-17,19-20H2,1-3H3
InChIKeyKBNGDDUEEOVFJG-UHFFFAOYSA-N
MW563.69 g/mol
LogP5.92
Rot. Bonds6

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

1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201238) has the molecular formula C29H36F3N3O3S and a molecular weight of 563.69 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201238
Molecular FormulaC29H36F3N3O3S
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC Name1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)N2CC1CCC1
InChIInChI=1S/C29H36F3N3O3S/c1-33(2)28(22-10-5-4-6-11-22)16-14-27(15-17-28)20-34(26(36)35(27)19-21-8-7-9-21)24-13-12-23(29(30,31)32)18-25(24)39(3,37)38/h4-6,10-13,18,21H,7-9,14-17,19-20H2,1-3H3
InChIKeyKBNGDDUEEOVFJG-UHFFFAOYSA-N
XLogP5.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201238) is 1-(cyclobutylmethyl)-8-(dimethylamino)-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-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is KBNGDDUEEOVFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3S/c1-33(2)28(22-10-5-4-6-11-22)16-14-27(15-17-28)20-34(26(36)35(27)19-21-8-7-9-21)24-13-12-23(29(30,31)32)18-25(24)39(3,37)38/h4-6,10-13,18,21H,7-9,14-17,19-20H2,1-3H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 563.69 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).