4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline

C22H22F3N3 — CID 3695417

IUPAC4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
SMILESFC(F)(F)c1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1
InChIInChI=1S/C22H22F3N3/c23-22(24,25)17-6-3-5-16(15-17)21(28-13-4-10-26-12-14-28)19-9-11-27-20-8-2-1-7-18(19)20/h1-3,5-9,11,15,21,26H,4,10,12-14H2
InChIKeyQATCYUNMPSTGPH-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.64
Rot. Bonds3

About 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline

4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline (PubChem CID 3695417) has the molecular formula C22H22F3N3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline.

Molecular Properties

Compound Name4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
PubChem CID3695417
Molecular FormulaC22H22F3N3
Molecular Weight385.43 g/mol
Exact Mass385.18
IUPAC Name4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
SMILESFC(F)(F)c1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1
InChIInChI=1S/C22H22F3N3/c23-22(24,25)17-6-3-5-16(15-17)21(28-13-4-10-26-12-14-28)19-9-11-27-20-8-2-1-7-18(19)20/h1-3,5-9,11,15,21,26H,4,10,12-14H2
InChIKeyQATCYUNMPSTGPH-UHFFFAOYSA-N
XLogP4.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
CID 5130113
4-[phenyl(piperazin-1-yl)methyl]quinoline
CID 3561540
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
CID 3750688
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3321871
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3829582

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline?
The IUPAC name of 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline (CID 3695417) is 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline.
What is the SMILES notation for 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline?
The canonical SMILES for 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline is FC(F)(F)c1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1.
What is the InChIKey of 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline?
The InChIKey is QATCYUNMPSTGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3/c23-22(24,25)17-6-3-5-16(15-17)21(28-13-4-10-26-12-14-28)19-9-11-27-20-8-2-1-7-18(19)20/h1-3,5-9,11,15,21,26H,4,10,12-14H2.
What are the key properties of 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline?
4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline has a molecular weight of 385.43 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline is sourced from PubChem (CID 3695417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).