(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide

C21H20F2N4O3 — CID 95058053

IUPAC(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C21H20F2N4O3/c1-12-5-8-18(29-2)16(10-12)24-21(28)27-9-3-4-17(27)20-25-19(26-30-20)14-7-6-13(22)11-15(14)23/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyIKRGQHQGYASDHN-KRWDZBQOSA-N
MW414.41 g/mol
LogP4.70
Rot. Bonds4

About (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 95058053) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID95058053
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C21H20F2N4O3/c1-12-5-8-18(29-2)16(10-12)24-21(28)27-9-3-4-17(27)20-25-19(26-30-20)14-7-6-13(22)11-15(14)23/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyIKRGQHQGYASDHN-KRWDZBQOSA-N
XLogP4.70
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 53039526
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 95058016
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057910
(2R)-N-(2-chlorophenyl)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95058038
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 53039533
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 95058070
(2S)-N-(2-bromophenyl)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95058025
N-(2,4-difluorophenyl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53206199
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethylphenyl)pyrrolidine-1-carboxamide
CID 95057996
(2R)-N-(2-methoxyphenyl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95116632
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 95116605
(2S)-N-(2,5-difluorophenyl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95116651

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide (CID 95058053) is (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide is COc1ccc(C)cc1NC(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2F)no1.
What is the InChIKey of (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is IKRGQHQGYASDHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-12-5-8-18(29-2)16(10-12)24-21(28)27-9-3-4-17(27)20-25-19(26-30-20)14-7-6-13(22)11-15(14)23/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95058053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).