3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide

C20H18F3N3O5S — CID 26466112

IUPAC3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESO=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3O5S/c21-13-4-5-14(19(23)18(13)22)24-17(27)7-10-26-15-6-3-12(11-16(15)31-20(26)28)32(29,30)25-8-1-2-9-25/h3-6,11H,1-2,7-10H2,(H,24,27)
InChIKeyCVEDXTZITXOSPU-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.83
Rot. Bonds6

About 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 26466112) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID26466112
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESO=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3O5S/c21-13-4-5-14(19(23)18(13)22)24-17(27)7-10-26-15-6-3-12(11-16(15)31-20(26)28)32(29,30)25-8-1-2-9-25/h3-6,11H,1-2,7-10H2,(H,24,27)
InChIKeyCVEDXTZITXOSPU-UHFFFAOYSA-N
XLogP2.83
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 24680995
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
N-(4-tert-butylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 16567882
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24508868
N,2-dimethyl-3-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoylamino]benzamide
CID 55660502
N-(2-ethoxy-3-pyridinyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55678788
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 24509479
N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55481048
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55766186
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 55433501
N-(2-chlorophenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260081
3-(4-pyrrolidin-1-ylsulfonylphenyl)-N-(2,3,4-trifluorophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 26466112) is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide is O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is CVEDXTZITXOSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c21-13-4-5-14(19(23)18(13)22)24-17(27)7-10-26-15-6-3-12(11-16(15)31-20(26)28)32(29,30)25-8-1-2-9-25/h3-6,11H,1-2,7-10H2,(H,24,27).
What are the key properties of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide?
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 469.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 26466112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).