[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

C20H16F5N3O2 — CID 42642301

IUPAC[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)c1
InChIInChI=1S/C20H16F5N3O2/c1-10-2-3-13(20(23,24)25)12(8-10)18(29)28-7-6-11(9-28)26-19-27-15-5-4-14(21)16(22)17(15)30-19/h2-5,8,11H,6-7,9H2,1H3,(H,26,27)/t11-/m1/s1
InChIKeyVDWNNGHIWTWEAM-LLVKDONJSA-N
MW425.36 g/mol
LogP4.76
Rot. Bonds3

About [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 42642301) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID42642301
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)c1
InChIInChI=1S/C20H16F5N3O2/c1-10-2-3-13(20(23,24)25)12(8-10)18(29)28-7-6-11(9-28)26-19-27-15-5-4-14(21)16(22)17(15)30-19/h2-5,8,11H,6-7,9H2,1H3,(H,26,27)/t11-/m1/s1
InChIKeyVDWNNGHIWTWEAM-LLVKDONJSA-N
XLogP4.76
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (CID 42642301) is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)c1.
What is the InChIKey of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is VDWNNGHIWTWEAM-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-10-2-3-13(20(23,24)25)12(8-10)18(29)28-7-6-11(9-28)26-19-27-15-5-4-14(21)16(22)17(15)30-19/h2-5,8,11H,6-7,9H2,1H3,(H,26,27)/t11-/m1/s1.
What are the key properties of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 425.36 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42642301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).