1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one

C30H28FN7O2 — CID 160800267

IUPAC1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one
SMILESCC(=O)CC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C30H28FN7O2/c1-20(39)18-21-12-16-37(17-13-21)19-22-6-8-24(9-7-22)29-33-30(40-35-29)27-28(23-10-14-32-15-11-23)38(36-34-27)26-5-3-2-4-25(26)31/h2-11,14-15,21H,12-13,16-19H2,1H3
InChIKeyBWKSHIVJDCKPPK-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.38
Rot. Bonds8

About 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one

1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one (PubChem CID 160800267) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one
PubChem CID160800267
Molecular FormulaC30H28FN7O2
Molecular Weight537.60 g/mol
Exact Mass537.23
IUPAC Name1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one
SMILESCC(=O)CC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C30H28FN7O2/c1-20(39)18-21-12-16-37(17-13-21)19-22-6-8-24(9-7-22)29-33-30(40-35-29)27-28(23-10-14-32-15-11-23)38(36-34-27)26-5-3-2-4-25(26)31/h2-11,14-15,21H,12-13,16-19H2,1H3
InChIKeyBWKSHIVJDCKPPK-UHFFFAOYSA-N
XLogP5.38
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one with MolForge

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Related Compounds

N-Ethyl-N-{2-[5-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 71007308
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-6-methyl-3-(triazol-2-yl)pyridine-2-carboxamide
CID 72699855
N-ethyl-5-fluoro-N-[(2S)-1-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide
CID 72700366
N-ethyl-N-[(2S)-1-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72700462
1-(3,4-difluorobenzoyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
CID 91892062
[(2S)-2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 156018304
[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168273156
[4-[(4-Methylphenyl)methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168286895
(4-Propylpiperazin-1-yl)-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168288654
[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168291670
5-(1-Cyclohexyl-5-pyridin-4-ylpyrazol-4-yl)-3-[4-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 49835536
3-(2,5-Difluorophenyl)-5-[1-(2-methylpropyl)-5-pyridin-4-ylpyrazol-4-yl]-1,2,4-oxadiazole
CID 49835636

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one?
The IUPAC name of 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one (CID 160800267) is 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one is CC(=O)CC1CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.
What is the InChIKey of 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one?
The InChIKey is BWKSHIVJDCKPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-20(39)18-21-12-16-37(17-13-21)19-22-6-8-24(9-7-22)29-33-30(40-35-29)27-28(23-10-14-32-15-11-23)38(36-34-27)26-5-3-2-4-25(26)31/h2-11,14-15,21H,12-13,16-19H2,1H3.
What are the key properties of 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one?
1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one has a molecular weight of 537.60 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 160800267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).