2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one

C25H28F4N4O3 — CID 137407729

IUPAC2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(c3ccc(OC(F)(F)F)cn3)C(=O)N2CC2(O)CCC2)C1
InChIInChI=1S/C25H28F4N4O3/c1-31(2)24(17-5-3-6-18(26)11-17)13-22(14-24)15-32(21(34)33(22)16-23(35)9-4-10-23)20-8-7-19(12-30-20)36-25(27,28)29/h3,5-8,11-12,35H,4,9-10,13-16H2,1-2H3
InChIKeyJPLDSLFQFNCDAC-UHFFFAOYSA-N
MW508.52 g/mol
LogP4.27
Rot. Bonds6

About 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one

2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407729) has the molecular formula C25H28F4N4O3 and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407729
Molecular FormulaC25H28F4N4O3
Molecular Weight508.52 g/mol
Exact Mass508.21
IUPAC Name2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(c3ccc(OC(F)(F)F)cn3)C(=O)N2CC2(O)CCC2)C1
InChIInChI=1S/C25H28F4N4O3/c1-31(2)24(17-5-3-6-18(26)11-17)13-22(14-24)15-32(21(34)33(22)16-23(35)9-4-10-23)20-8-7-19(12-30-20)36-25(27,28)29/h3,5-8,11-12,35H,4,9-10,13-16H2,1-2H3
InChIKeyJPLDSLFQFNCDAC-UHFFFAOYSA-N
XLogP4.27
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one (CID 137407729) is 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2cccc(F)c2)CC2(CN(c3ccc(OC(F)(F)F)cn3)C(=O)N2CC2(O)CCC2)C1.
What is the InChIKey of 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is JPLDSLFQFNCDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O3/c1-31(2)24(17-5-3-6-18(26)11-17)13-22(14-24)15-32(21(34)33(22)16-23(35)9-4-10-23)20-8-7-19(12-30-20)36-25(27,28)29/h3,5-8,11-12,35H,4,9-10,13-16H2,1-2H3.
What are the key properties of 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 508.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).