[4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

C23H20ClFN6O3 — CID 118355223

IUPAC[4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCOc1c(F)cccc1-c1nc(C2CCCN2C(=O)c2ccc(Cl)cc2-n2nccn2)no1
InChIInChI=1S/C23H20ClFN6O3/c1-2-33-20-16(5-3-6-17(20)25)22-28-21(29-34-22)18-7-4-12-30(18)23(32)15-9-8-14(24)13-19(15)31-26-10-11-27-31/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3
InChIKeyCMBMBKUVYWOSMU-UHFFFAOYSA-N
MW482.90 g/mol
LogP4.49
Rot. Bonds6

About [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

[4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 118355223) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID118355223
Molecular FormulaC23H20ClFN6O3
Molecular Weight482.90 g/mol
Exact Mass482.13
IUPAC Name[4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCOc1c(F)cccc1-c1nc(C2CCCN2C(=O)c2ccc(Cl)cc2-n2nccn2)no1
InChIInChI=1S/C23H20ClFN6O3/c1-2-33-20-16(5-3-6-17(20)25)22-28-21(29-34-22)18-7-4-12-30(18)23(32)15-9-8-14(24)13-19(15)31-26-10-11-27-31/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3
InChIKeyCMBMBKUVYWOSMU-UHFFFAOYSA-N
XLogP4.49
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 118355349
[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 86269135
[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[2-[5-(3-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 90422559
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 118355332
[(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134686753
[(2R)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134155511
[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 90422564
[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86270133
[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355347
(5-chloro-2-fluorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53206131
[2-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118677182
(5-chloro-2-fluorophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 91916619

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone (CID 118355223) is [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is CCOc1c(F)cccc1-c1nc(C2CCCN2C(=O)c2ccc(Cl)cc2-n2nccn2)no1.
What is the InChIKey of [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CMBMBKUVYWOSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c1-2-33-20-16(5-3-6-17(20)25)22-28-21(29-34-22)18-7-4-12-30(18)23(32)15-9-8-14(24)13-19(15)31-26-10-11-27-31/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3.
What are the key properties of [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone?
[4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 482.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(triazol-2-yl)phenyl]-[2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).