N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide

C27H38FN3O3 — CID 59252315

IUPACN-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide
SMILESO=C(CC1CCOCC1)NC1CCC(CCC2CCN(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C27H38FN3O3/c28-22-5-8-24-25(18-22)34-30-27(24)31-13-9-20(10-14-31)2-1-19-3-6-23(7-4-19)29-26(32)17-21-11-15-33-16-12-21/h5,8,18-21,23H,1-4,6-7,9-17H2,(H,29,32)
InChIKeyCNDSOJZAGDFRFT-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.46
Rot. Bonds7

About N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide

N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide (PubChem CID 59252315) has the molecular formula C27H38FN3O3 and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide
PubChem CID59252315
Molecular FormulaC27H38FN3O3
Molecular Weight471.62 g/mol
Exact Mass471.29
IUPAC NameN-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide
SMILESO=C(CC1CCOCC1)NC1CCC(CCC2CCN(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C27H38FN3O3/c28-22-5-8-24-25(18-22)34-30-27(24)31-13-9-20(10-14-31)2-1-19-3-6-23(7-4-19)29-26(32)17-21-11-15-33-16-12-21/h5,8,18-21,23H,1-4,6-7,9-17H2,(H,29,32)
InChIKeyCNDSOJZAGDFRFT-UHFFFAOYSA-N
XLogP5.46
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide (CID 59252315) is N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide is O=C(CC1CCOCC1)NC1CCC(CCC2CCN(c3noc4cc(F)ccc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide?
The InChIKey is CNDSOJZAGDFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O3/c28-22-5-8-24-25(18-22)34-30-27(24)31-13-9-20(10-14-31)2-1-19-3-6-23(7-4-19)29-26(32)17-21-11-15-33-16-12-21/h5,8,18-21,23H,1-4,6-7,9-17H2,(H,29,32).
What are the key properties of N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide?
N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide has a molecular weight of 471.62 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]ethyl]cyclohexyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 59252315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).