2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide

C22H23ClFN5O2 — CID 59643533

IUPAC2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide
SMILESCN(C)C1CCN(c2ccc(-c3noc(CNC(=O)c4ccc(F)cc4Cl)n3)cc2)C1
InChIInChI=1S/C22H23ClFN5O2/c1-28(2)17-9-10-29(13-17)16-6-3-14(4-7-16)21-26-20(31-27-21)12-25-22(30)18-8-5-15(24)11-19(18)23/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,25,30)
InChIKeyCELBOEPHQUSLPQ-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.60
Rot. Bonds6

About 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide

2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide (PubChem CID 59643533) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide
PubChem CID59643533
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide
SMILESCN(C)C1CCN(c2ccc(-c3noc(CNC(=O)c4ccc(F)cc4Cl)n3)cc2)C1
InChIInChI=1S/C22H23ClFN5O2/c1-28(2)17-9-10-29(13-17)16-6-3-14(4-7-16)21-26-20(31-27-21)12-25-22(30)18-8-5-15(24)11-19(18)23/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,25,30)
InChIKeyCELBOEPHQUSLPQ-UHFFFAOYSA-N
XLogP3.60
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide (CID 59643533) is 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide is CN(C)C1CCN(c2ccc(-c3noc(CNC(=O)c4ccc(F)cc4Cl)n3)cc2)C1.
What is the InChIKey of 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide?
The InChIKey is CELBOEPHQUSLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-28(2)17-9-10-29(13-17)16-6-3-14(4-7-16)21-26-20(31-27-21)12-25-22(30)18-8-5-15(24)11-19(18)23/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,25,30).
What are the key properties of 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide?
2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide has a molecular weight of 443.91 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 59643533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).