2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C25H28FN3O4 — CID 71475507

IUPAC2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)OCC(C)C)CC4)nc3c2)cc1F
InChIInChI=1S/C25H28FN3O4/c1-15(2)14-32-25(31)29-10-8-16(9-11-29)24-28-21-13-18(5-7-22(21)33-24)17-4-6-19(20(26)12-17)23(30)27-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,30)
InChIKeyFORXBXJTKATVBZ-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.97
Rot. Bonds5

About 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 71475507) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID71475507
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)OCC(C)C)CC4)nc3c2)cc1F
InChIInChI=1S/C25H28FN3O4/c1-15(2)14-32-25(31)29-10-8-16(9-11-29)24-28-21-13-18(5-7-22(21)33-24)17-4-6-19(20(26)12-17)23(30)27-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,30)
InChIKeyFORXBXJTKATVBZ-UHFFFAOYSA-N
XLogP4.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 71475507) is 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is CNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)OCC(C)C)CC4)nc3c2)cc1F.
What is the InChIKey of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FORXBXJTKATVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-15(2)14-32-25(31)29-10-8-16(9-11-29)24-28-21-13-18(5-7-22(21)33-24)17-4-6-19(20(26)12-17)23(30)27-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,30).
What are the key properties of 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71475507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).