5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C21H22F3N5O — CID 133401435

IUPAC5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc2c(N3CCCN(Cc4noc(C5CC5)n4)CC3)ccnc2c1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)15-4-5-16-17(12-15)25-7-6-18(16)29-9-1-8-28(10-11-29)13-19-26-20(30-27-19)14-2-3-14/h4-7,12,14H,1-3,8-11,13H2
InChIKeyHNENQLXZKXQXLI-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.23
Rot. Bonds4

About 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 133401435) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID133401435
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc2c(N3CCCN(Cc4noc(C5CC5)n4)CC3)ccnc2c1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)15-4-5-16-17(12-15)25-7-6-18(16)29-9-1-8-28(10-11-29)13-19-26-20(30-27-19)14-2-3-14/h4-7,12,14H,1-3,8-11,13H2
InChIKeyHNENQLXZKXQXLI-UHFFFAOYSA-N
XLogP4.23
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 133470396
4-[4-(2-ethoxyethyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline
CID 133401397
7-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
CID 133401314
2-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]oxyethanol
CID 133401937
oxolan-2-yl-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 171996126
5-cyclopropyl-3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47528091
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methanesulfonamide
CID 163354863
4-[4-(2-methoxyethoxy)piperidin-1-yl]-7-(trifluoromethyl)quinoline
CID 133448497
4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline
CID 166336183
4-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-7-(trifluoromethyl)quinoline
CID 133402449
2-(methoxymethyl)-4-[7-(trifluoromethyl)quinolin-4-yl]morpholine
CID 133402379
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]cyclopropanesulfonamide
CID 154575895

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 133401435) is 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc2c(N3CCCN(Cc4noc(C5CC5)n4)CC3)ccnc2c1.
What is the InChIKey of 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is HNENQLXZKXQXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)15-4-5-16-17(12-15)25-7-6-18(16)29-9-1-8-28(10-11-29)13-19-26-20(30-27-19)14-2-3-14/h4-7,12,14H,1-3,8-11,13H2.
What are the key properties of 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 417.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133401435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).