1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol

C23H25F3N4O2 — CID 123262513

IUPAC1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(-c2cc(N3CCCC3CNC3CCC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)15-5-1-4-14(10-15)16-11-19-21(29-32-28-19)20(12-16)30-9-3-8-18(30)13-27-17-6-2-7-17/h1,4-5,10-12,17-18,22,27,31H,2-3,6-9,13H2
InChIKeyGNXLHJRLFZSXGJ-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.60
Rot. Bonds6

About 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol

1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (PubChem CID 123262513) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
PubChem CID123262513
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(-c2cc(N3CCCC3CNC3CCC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)15-5-1-4-14(10-15)16-11-19-21(29-32-28-19)20(12-16)30-9-3-8-18(30)13-27-17-6-2-7-17/h1,4-5,10-12,17-18,22,27,31H,2-3,6-9,13H2
InChIKeyGNXLHJRLFZSXGJ-UHFFFAOYSA-N
XLogP4.60
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (CID 123262513) is 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is OC(c1cccc(-c2cc(N3CCCC3CNC3CCC3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is GNXLHJRLFZSXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)22(31)15-5-1-4-14(10-15)16-11-19-21(29-32-28-19)20(12-16)30-9-3-8-18(30)13-27-17-6-2-7-17/h1,4-5,10-12,17-18,22,27,31H,2-3,6-9,13H2.
What are the key properties of 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 446.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 123262513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).