1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride

C19H20ClF3N2O2 — CID 119415426

IUPAC1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCCNCC1
InChIInChI=1S/C19H19F3N2O2.ClH/c20-19(21,22)15-5-2-7-17(13-15)26-16-6-1-4-14(12-16)18(25)24-10-3-8-23-9-11-24;/h1-2,4-7,12-13,23H,3,8-11H2;1H
InChIKeyQZKWDTDZYWEXPG-UHFFFAOYSA-N
MW400.83 g/mol
LogP4.36
Rot. Bonds3

About 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride

1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride (PubChem CID 119415426) has the molecular formula C19H20ClF3N2O2 and a molecular weight of 400.83 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
PubChem CID119415426
Molecular FormulaC19H20ClF3N2O2
Molecular Weight400.83 g/mol
Exact Mass400.12
IUPAC Name1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCCNCC1
InChIInChI=1S/C19H19F3N2O2.ClH/c20-19(21,22)15-5-2-7-17(13-15)26-16-6-1-4-14(12-16)18(25)24-10-3-8-23-9-11-24;/h1-2,4-7,12-13,23H,3,8-11H2;1H
InChIKeyQZKWDTDZYWEXPG-UHFFFAOYSA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119560950
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 119560951
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119593899
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 120814399
[2-(hydroxymethyl)morpholin-4-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 71846639
morpholin-4-yl-[1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methanone
CID 38491442
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119416353
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride (CID 119415426) is 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride is Cl.O=C(c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The InChIKey is QZKWDTDZYWEXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2.ClH/c20-19(21,22)15-5-2-7-17(13-15)26-16-6-1-4-14(12-16)18(25)24-10-3-8-23-9-11-24;/h1-2,4-7,12-13,23H,3,8-11H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride has a molecular weight of 400.83 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119415426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).