[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone

C29H28F3N3O4 — CID 171685782

IUPAC[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCOc1cc(C)c(C(=O)N2CCN(C(=O)c3ccnc(C(F)(F)F)c3)C3(CC3)C2)cc1OCc1ccccc1
InChIInChI=1S/C29H28F3N3O4/c1-19-14-23(38-2)24(39-17-20-6-4-3-5-7-20)16-22(19)27(37)34-12-13-35(28(18-34)9-10-28)26(36)21-8-11-33-25(15-21)29(30,31)32/h3-8,11,14-16H,9-10,12-13,17-18H2,1-2H3
InChIKeyIDQOLGUEWYBIRC-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.13
Rot. Bonds6

About [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone

[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 171685782) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
PubChem CID171685782
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCOc1cc(C)c(C(=O)N2CCN(C(=O)c3ccnc(C(F)(F)F)c3)C3(CC3)C2)cc1OCc1ccccc1
InChIInChI=1S/C29H28F3N3O4/c1-19-14-23(38-2)24(39-17-20-6-4-3-5-7-20)16-22(19)27(37)34-12-13-35(28(18-34)9-10-28)26(36)21-8-11-33-25(15-21)29(30,31)32/h3-8,11,14-16H,9-10,12-13,17-18H2,1-2H3
InChIKeyIDQOLGUEWYBIRC-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 171684153
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 171683667
N-[6-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-6-azaspiro[2.5]octan-2-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 171685665
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 86878712
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
[4-(2,5-dimethoxy-4-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802050
imidazolidin-1-yl-(4-methoxy-3-phenylmethoxyphenyl)methanone
CID 145479370
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131678690

Frequently Asked Questions

What is the IUPAC name of [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The IUPAC name of [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone (CID 171685782) is [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone.
What is the SMILES notation for [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The canonical SMILES for [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone is COc1cc(C)c(C(=O)N2CCN(C(=O)c3ccnc(C(F)(F)F)c3)C3(CC3)C2)cc1OCc1ccccc1.
What is the InChIKey of [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The InChIKey is IDQOLGUEWYBIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-19-14-23(38-2)24(39-17-20-6-4-3-5-7-20)16-22(19)27(37)34-12-13-35(28(18-34)9-10-28)26(36)21-8-11-33-25(15-21)29(30,31)32/h3-8,11,14-16H,9-10,12-13,17-18H2,1-2H3.
What are the key properties of [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 539.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 171685782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).