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

C20H19ClF3N5O — CID 27122901

IUPAC3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)nc1
InChIInChI=1S/C20H19ClF3N5O/c21-16-5-2-14(3-6-16)19-26-18(30-27-19)13-28-8-1-9-29(11-10-28)17-7-4-15(12-25-17)20(22,23)24/h2-7,12H,1,8-11,13H2
InChIKeyYVYICTMOKSSWKT-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.52
Rot. Bonds4

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

3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 27122901) has the molecular formula C20H19ClF3N5O and a molecular weight of 437.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID27122901
Molecular FormulaC20H19ClF3N5O
Molecular Weight437.85 g/mol
Exact Mass437.12
IUPAC Name3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)nc1
InChIInChI=1S/C20H19ClF3N5O/c21-16-5-2-14(3-6-16)19-26-18(30-27-19)13-28-8-1-9-29(11-10-28)17-7-4-15(12-25-17)20(22,23)24/h2-7,12H,1,8-11,13H2
InChIKeyYVYICTMOKSSWKT-UHFFFAOYSA-N
XLogP4.52
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(3-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 33485233
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 26044680
5-[(4-quinoxalin-2-ylpiperazin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 52555417
6-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 133433136
5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 86885567
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38157549
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 27122901) is 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(N2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)nc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YVYICTMOKSSWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O/c21-16-5-2-14(3-6-16)19-26-18(30-27-19)13-28-8-1-9-29(11-10-28)17-7-4-15(12-25-17)20(22,23)24/h2-7,12H,1,8-11,13H2.
What are the key properties of 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 437.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 27122901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).