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

C20H17F4N3O2 — CID 42642412

IUPAC[(3R)-3-[(6-fluoro-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)cc4o3)C2)c1
InChIInChI=1S/C20H17F4N3O2/c1-11-2-4-15(20(22,23)24)14(8-11)18(28)27-7-6-13(10-27)25-19-26-16-5-3-12(21)9-17(16)29-19/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyLIOIFDZRAPNEIH-CYBMUJFWSA-N
MW407.37 g/mol
LogP4.62
Rot. Bonds3

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

[(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 42642412) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID42642412
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name[(3R)-3-[(6-fluoro-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)cc4o3)C2)c1
InChIInChI=1S/C20H17F4N3O2/c1-11-2-4-15(20(22,23)24)14(8-11)18(28)27-7-6-13(10-27)25-19-26-16-5-3-12(21)9-17(16)29-19/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyLIOIFDZRAPNEIH-CYBMUJFWSA-N
XLogP4.62
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (CID 42642412) is [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(6-fluoro-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)cc4o3)C2)c1.
What is the InChIKey of [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is LIOIFDZRAPNEIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-11-2-4-15(20(22,23)24)14(8-11)18(28)27-7-6-13(10-27)25-19-26-16-5-3-12(21)9-17(16)29-19/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 407.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42642412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).