1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione

C20H19F3N4O2 — CID 27390427

IUPAC1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)14-6-7-17(24-12-14)26-9-3-8-25(10-11-26)13-27-16-5-2-1-4-15(16)18(28)19(27)29/h1-2,4-7,12H,3,8-11,13H2
InChIKeyPNLFNGSITYMXMZ-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.80
Rot. Bonds3

About 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione

1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione (PubChem CID 27390427) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione
PubChem CID27390427
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)14-6-7-17(24-12-14)26-9-3-8-25(10-11-26)13-27-16-5-2-1-4-15(16)18(28)19(27)29/h1-2,4-7,12H,3,8-11,13H2
InChIKeyPNLFNGSITYMXMZ-UHFFFAOYSA-N
XLogP2.80
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one
CID 9170740
1-[[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 22109144
1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 55826774
1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029286
1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 87008630
5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390625
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
CID 17430873
(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 34192750
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 9288459
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione (CID 27390427) is 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21.
What is the InChIKey of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione?
The InChIKey is PNLFNGSITYMXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)14-6-7-17(24-12-14)26-9-3-8-25(10-11-26)13-27-16-5-2-1-4-15(16)18(28)19(27)29/h1-2,4-7,12H,3,8-11,13H2.
What are the key properties of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione?
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione has a molecular weight of 404.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 27390427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).