1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one

C28H35F3N4O — CID 130202552

IUPAC1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(C(F)(F)F)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H35F3N4O/c1-33(2)27(23-9-4-3-5-10-23)15-13-26(14-16-27)20-34(25(36)35(26)19-21-7-6-8-21)18-22-11-12-24(32-17-22)28(29,30)31/h3-5,9-12,17,21H,6-8,13-16,18-20H2,1-2H3
InChIKeyLTJOZEQCCDXJDH-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.91
Rot. Bonds6

About 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202552) has the molecular formula C28H35F3N4O and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202552
Molecular FormulaC28H35F3N4O
Molecular Weight500.61 g/mol
Exact Mass500.28
IUPAC Name1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(C(F)(F)F)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H35F3N4O/c1-33(2)27(23-9-4-3-5-10-23)15-13-26(14-16-27)20-34(25(36)35(26)19-21-7-6-8-21)18-22-11-12-24(32-17-22)28(29,30)31/h3-5,9-12,17,21H,6-8,13-16,18-20H2,1-2H3
InChIKeyLTJOZEQCCDXJDH-UHFFFAOYSA-N
XLogP5.91
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202552) is 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(C(F)(F)F)nc1)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is LTJOZEQCCDXJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O/c1-33(2)27(23-9-4-3-5-10-23)15-13-26(14-16-27)20-34(25(36)35(26)19-21-7-6-8-21)18-22-11-12-24(32-17-22)28(29,30)31/h3-5,9-12,17,21H,6-8,13-16,18-20H2,1-2H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 500.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).