2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H25F3N4O3 — CID 55414537

IUPAC2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)14-6-7-17(25-12-14)26-8-3-9-27(11-10-26)18(29)13-28-19(30)15-4-1-2-5-16(15)20(28)31/h6-7,12,15-16H,1-5,8-11,13H2
InChIKeyRYUNYRJBKBCYDY-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.31
Rot. Bonds3

About 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 55414537) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID55414537
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H25F3N4O3/c22-21(23,24)14-6-7-17(25-12-14)26-8-3-9-27(11-10-26)18(29)13-28-19(30)15-4-1-2-5-16(15)20(28)31/h6-7,12,15-16H,1-5,8-11,13H2
InChIKeyRYUNYRJBKBCYDY-UHFFFAOYSA-N
XLogP2.31
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 55414455
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 39997001
2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
CID 29303701
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648376
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55412875
N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 55701768
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 43019033
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 55414537) is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CCCCC2C1=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RYUNYRJBKBCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c22-21(23,24)14-6-7-17(25-12-14)26-8-3-9-27(11-10-26)18(29)13-28-19(30)15-4-1-2-5-16(15)20(28)31/h6-7,12,15-16H,1-5,8-11,13H2.
What are the key properties of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 438.45 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 55414537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).