2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

C23H24F3N3O3 — CID 131691683

IUPAC2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(CN2CC3(CCN(C(=O)c4ccnc(C(F)(F)F)c4)CC3)CC2=O)cc1
InChIInChI=1S/C23H24F3N3O3/c1-32-18-4-2-16(3-5-18)14-29-15-22(13-20(29)30)7-10-28(11-8-22)21(31)17-6-9-27-19(12-17)23(24,25)26/h2-6,9,12H,7-8,10-11,13-15H2,1H3
InChIKeyDHZGQDNYRJJONK-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.76
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 131691683) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID131691683
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(CN2CC3(CCN(C(=O)c4ccnc(C(F)(F)F)c4)CC3)CC2=O)cc1
InChIInChI=1S/C23H24F3N3O3/c1-32-18-4-2-16(3-5-18)14-29-15-22(13-20(29)30)7-10-28(11-8-22)21(31)17-6-9-27-19(12-17)23(24,25)26/h2-6,9,12H,7-8,10-11,13-15H2,1H3
InChIKeyDHZGQDNYRJJONK-UHFFFAOYSA-N
XLogP3.76
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155874190
2-ethyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70780066
(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 121451640
2-[(3-fluorophenyl)methyl]-8-[4-(methoxymethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155873955
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168
8-(pyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895861
2-benzyl-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72853673
methyl 2-[[2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 70748143
8-(2-chloro-5-methoxybenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155874421
4-[3-(4-methoxyphenyl)propanoyl]-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139023411
9-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905211
8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98894942

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (CID 131691683) is 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is COc1ccc(CN2CC3(CCN(C(=O)c4ccnc(C(F)(F)F)c4)CC3)CC2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is DHZGQDNYRJJONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-32-18-4-2-16(3-5-18)14-29-15-22(13-20(29)30)7-10-28(11-8-22)21(31)17-6-9-27-19(12-17)23(24,25)26/h2-6,9,12H,7-8,10-11,13-15H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 447.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 131691683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).