[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C20H15F6N3O3 — CID 42642300

IUPAC[(3R)-3-[(6,7-difluoro-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](Nc2nc3ccc(F)c(F)c3o2)C1
InChIInChI=1S/C20H15F6N3O3/c21-12-5-6-13-16(15(12)22)31-19(28-13)27-10-7-8-29(9-10)17(30)11-3-1-2-4-14(11)32-20(25,26)18(23)24/h1-6,10,18H,7-9H2,(H,27,28)/t10-/m1/s1
InChIKeyNWQCNBIERCQEHL-SNVBAGLBSA-N
MW459.35 g/mol
LogP4.67
Rot. Bonds6

About [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 42642300) has the molecular formula C20H15F6N3O3 and a molecular weight of 459.35 g/mol. Its IUPAC name is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID42642300
Molecular FormulaC20H15F6N3O3
Molecular Weight459.35 g/mol
Exact Mass459.10
IUPAC Name[(3R)-3-[(6,7-difluoro-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](Nc2nc3ccc(F)c(F)c3o2)C1
InChIInChI=1S/C20H15F6N3O3/c21-12-5-6-13-16(15(12)22)31-19(28-13)27-10-7-8-29(9-10)17(30)11-3-1-2-4-14(11)32-20(25,26)18(23)24/h1-6,10,18H,7-9H2,(H,27,28)/t10-/m1/s1
InChIKeyNWQCNBIERCQEHL-SNVBAGLBSA-N
XLogP4.67
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 54.67
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-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 42642300) is [(3R)-3-[(6,7-difluoro-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-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(6,7-difluoro-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](Nc2nc3ccc(F)c(F)c3o2)C1.
What is the InChIKey of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is NWQCNBIERCQEHL-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15F6N3O3/c21-12-5-6-13-16(15(12)22)31-19(28-13)27-10-7-8-29(9-10)17(30)11-3-1-2-4-14(11)32-20(25,26)18(23)24/h1-6,10,18H,7-9H2,(H,27,28)/t10-/m1/s1.
What are the key properties of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 459.35 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 42642300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).