2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one

C29H28F3N3O4 — CID 171681310

IUPAC2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
SMILESCc1ccc(OC(C)(C)C(=O)N2CC3(CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)C2)nc1
InChIInChI=1S/C29H28F3N3O4/c1-19-4-13-24(33-14-19)39-27(2,3)26(37)35-17-28(18-35)15-34(16-28)25(36)20-5-9-22(10-6-20)38-23-11-7-21(8-12-23)29(30,31)32/h4-14H,15-18H2,1-3H3
InChIKeyIKQTYQWVGXIAFE-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.34
Rot. Bonds6

About 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one

2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one (PubChem CID 171681310) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
PubChem CID171681310
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
SMILESCc1ccc(OC(C)(C)C(=O)N2CC3(CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)C2)nc1
InChIInChI=1S/C29H28F3N3O4/c1-19-4-13-24(33-14-19)39-27(2,3)26(37)35-17-28(18-35)15-34(16-28)25(36)20-5-9-22(10-6-20)38-23-11-7-21(8-12-23)29(30,31)32/h4-14H,15-18H2,1-3H3
InChIKeyIKQTYQWVGXIAFE-UHFFFAOYSA-N
XLogP5.34
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one with MolForge

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Related Compounds

pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone
CID 171683984
4-(dimethylamino)-N-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2-azaspiro[3.5]nonan-7-yl]benzamide
CID 175663437
1-[2-(4-tert-butylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121450349
1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121451774
[4-(methylaminomethyl)piperidin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 119546141
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315
2-(4-tert-butylphenoxy)-5-methylpyridine
CID 135299513
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
ethane;2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 143180631
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 24547998
N-hydroxy-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 135313676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
The IUPAC name of 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one (CID 171681310) is 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one is Cc1ccc(OC(C)(C)C(=O)N2CC3(CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)C2)nc1.
What is the InChIKey of 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
The InChIKey is IKQTYQWVGXIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-19-4-13-24(33-14-19)39-27(2,3)26(37)35-17-28(18-35)15-34(16-28)25(36)20-5-9-22(10-6-20)38-23-11-7-21(8-12-23)29(30,31)32/h4-14H,15-18H2,1-3H3.
What are the key properties of 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one?
2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one has a molecular weight of 539.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-methyl-2-pyridinyl)oxy]-1-[6-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one is sourced from PubChem (CID 171681310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).