1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C21H24F3N3O3 — CID 30954023

IUPAC1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc(CN2CCCN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cc1
InChIInChI=1S/C21H24F3N3O3/c1-30-18-6-3-16(4-7-18)13-25-9-2-10-26(12-11-25)20(29)15-27-14-17(21(22,23)24)5-8-19(27)28/h3-8,14H,2,9-13,15H2,1H3
InChIKeyNGUMNDXCBGYPSN-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.61
Rot. Bonds5

About 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 30954023) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID30954023
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc(CN2CCCN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cc1
InChIInChI=1S/C21H24F3N3O3/c1-30-18-6-3-16(4-7-18)13-25-9-2-10-26(12-11-25)20(29)15-27-14-17(21(22,23)24)5-8-19(27)28/h3-8,14H,2,9-13,15H2,1H3
InChIKeyNGUMNDXCBGYPSN-UHFFFAOYSA-N
XLogP2.61
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 39958651
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one
CID 86885100
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 4856461
1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 86892316
1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55526899
6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one
CID 38916469
5-nitro-1-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 55839736
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24504043
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 30954023) is 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is COc1ccc(CN2CCCN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2)cc1.
What is the InChIKey of 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is NGUMNDXCBGYPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-30-18-6-3-16(4-7-18)13-25-9-2-10-26(12-11-25)20(29)15-27-14-17(21(22,23)24)5-8-19(27)28/h3-8,14H,2,9-13,15H2,1H3.
What are the key properties of 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 423.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 30954023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).