2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one

C24H26F4N4O3 — CID 137407687

IUPAC2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2ccccc2)CC2(CN(c3ccc(OC(F)(F)F)cn3)C(=O)N2CC2(F)COC2)C1
InChIInChI=1S/C24H26F4N4O3/c1-30(2)23(17-6-4-3-5-7-17)11-22(12-23)14-31(20(33)32(22)13-21(25)15-34-16-21)19-9-8-18(10-29-19)35-24(26,27)28/h3-10H,11-16H2,1-2H3
InChIKeyYYHWKUZUWLLARL-UHFFFAOYSA-N
MW494.49 g/mol
LogP3.95
Rot. Bonds6

About 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one

2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407687) has the molecular formula C24H26F4N4O3 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407687
Molecular FormulaC24H26F4N4O3
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2ccccc2)CC2(CN(c3ccc(OC(F)(F)F)cn3)C(=O)N2CC2(F)COC2)C1
InChIInChI=1S/C24H26F4N4O3/c1-30(2)23(17-6-4-3-5-7-17)11-22(12-23)14-31(20(33)32(22)13-21(25)15-34-16-21)19-9-8-18(10-29-19)35-24(26,27)28/h3-10H,11-16H2,1-2H3
InChIKeyYYHWKUZUWLLARL-UHFFFAOYSA-N
XLogP3.95
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one (CID 137407687) is 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2ccccc2)CC2(CN(c3ccc(OC(F)(F)F)cn3)C(=O)N2CC2(F)COC2)C1.
What is the InChIKey of 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is YYHWKUZUWLLARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O3/c1-30(2)23(17-6-4-3-5-7-17)11-22(12-23)14-31(20(33)32(22)13-21(25)15-34-16-21)19-9-8-18(10-29-19)35-24(26,27)28/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one?
2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 494.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-phenyl-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).