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

C26H23F2N3O3 — CID 93016074

IUPAC(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1
InChIInChI=1S/C26H23F2N3O3/c1-2-33-19-9-7-18(8-10-19)29-26(32)31-13-3-4-23(31)25-30-22-14-16(5-12-24(22)34-25)20-11-6-17(27)15-21(20)28/h5-12,14-15,23H,2-4,13H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyYCHRDGVRAPHVHV-QHCPKHFHSA-N
MW463.48 g/mol
LogP6.54
Rot. Bonds5

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

(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 93016074) 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-(4-ethoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID93016074
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1
InChIInChI=1S/C26H23F2N3O3/c1-2-33-19-9-7-18(8-10-19)29-26(32)31-13-3-4-23(31)25-30-22-14-16(5-12-24(22)34-25)20-11-6-17(27)15-21(20)28/h5-12,14-15,23H,2-4,13H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyYCHRDGVRAPHVHV-QHCPKHFHSA-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-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 93016102
N-(4-ethoxyphenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107743
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015984
(2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015955
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 46107662
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 93016064
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 46107645
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 93016082
N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide (CID 93016074) is (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(F)cc4F)ccc3o2)cc1.
What is the InChIKey of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is YCHRDGVRAPHVHV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-2-33-19-9-7-18(8-10-19)29-26(32)31-13-3-4-23(31)25-30-22-14-16(5-12-24(22)34-25)20-11-6-17(27)15-21(20)28/h5-12,14-15,23H,2-4,13H2,1H3,(H,29,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-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-(4-ethoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).