[(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C20H16F5N3O3 — CID 42642298

IUPAC[(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](Nc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C20H16F5N3O3/c21-13-5-3-6-14-16(13)30-19(27-14)26-11-8-9-28(10-11)17(29)12-4-1-2-7-15(12)31-20(24,25)18(22)23/h1-7,11,18H,8-10H2,(H,26,27)/t11-/m1/s1
InChIKeyVAHBQGLRVAUVRF-LLVKDONJSA-N
MW441.36 g/mol
LogP4.53
Rot. Bonds6

About [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 42642298) has the molecular formula C20H16F5N3O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID42642298
Molecular FormulaC20H16F5N3O3
Molecular Weight441.36 g/mol
Exact Mass441.11
IUPAC Name[(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](Nc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C20H16F5N3O3/c21-13-5-3-6-14-16(13)30-19(27-14)26-11-8-9-28(10-11)17(29)12-4-1-2-7-15(12)31-20(24,25)18(22)23/h1-7,11,18H,8-10H2,(H,26,27)/t11-/m1/s1
InChIKeyVAHBQGLRVAUVRF-LLVKDONJSA-N
XLogP4.53
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 42642298) is [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](Nc2nc3cccc(F)c3o2)C1.
What is the InChIKey of [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is VAHBQGLRVAUVRF-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F5N3O3/c21-13-5-3-6-14-16(13)30-19(27-14)26-11-8-9-28(10-11)17(29)12-4-1-2-7-15(12)31-20(24,25)18(22)23/h1-7,11,18H,8-10H2,(H,26,27)/t11-/m1/s1.
What are the key properties of [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 441.36 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(7-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 42642298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).