(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide

C26H23F2N3O3 — CID 93016102

IUPAC(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C26H23F2N3O3/c1-2-33-23-8-4-3-6-20(23)30-26(32)31-13-5-7-22(31)25-29-21-14-16(9-12-24(21)34-25)18-11-10-17(27)15-19(18)28/h3-4,6,8-12,14-15,22H,2,5,7,13H2,1H3,(H,30,32)/t22-/m0/s1
InChIKeyPTAJJSNGPYFLGC-QFIPXVFZSA-N
MW463.48 g/mol
LogP6.54
Rot. Bonds5

About (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide

(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 93016102) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID93016102
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C26H23F2N3O3/c1-2-33-23-8-4-3-6-20(23)30-26(32)31-13-5-7-22(31)25-29-21-14-16(9-12-24(21)34-25)18-11-10-17(27)15-19(18)28/h3-4,6,8-12,14-15,22H,2,5,7,13H2,1H3,(H,30,32)/t22-/m0/s1
InChIKeyPTAJJSNGPYFLGC-QFIPXVFZSA-N
XLogP6.54
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 93016082
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 46107645
(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 93016083
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 93016074
N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
(2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 93016136
N-(2,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107741
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 93016064
(2R)-N-(2-fluorophenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93016120
N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107639
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 46107662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide (CID 93016102) is (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide is CCOc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is PTAJJSNGPYFLGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-2-33-23-8-4-3-6-20(23)30-26(32)31-13-5-7-22(31)25-29-21-14-16(9-12-24(21)34-25)18-11-10-17(27)15-19(18)28/h3-4,6,8-12,14-15,22H,2,5,7,13H2,1H3,(H,30,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).