3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide

C27H33FN4O3 — CID 66741669

IUPAC3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide
SMILESCOc1nccc(C(N)=O)c1C1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C27H33FN4O3/c1-34-27-24(22(26(29)33)8-12-30-27)18-4-2-17(3-5-18)9-13-32-14-10-19(11-15-32)25-21-7-6-20(28)16-23(21)35-31-25/h6-8,12,16-19H,2-5,9-11,13-15H2,1H3,(H2,29,33)
InChIKeyWRWHSXZXJBOQMZ-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.01
Rot. Bonds7

About 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide

3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide (PubChem CID 66741669) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide.

Molecular Properties

Compound Name3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide
PubChem CID66741669
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide
SMILESCOc1nccc(C(N)=O)c1C1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIInChI=1S/C27H33FN4O3/c1-34-27-24(22(26(29)33)8-12-30-27)18-4-2-17(3-5-18)9-13-32-14-10-19(11-15-32)25-21-7-6-20(28)16-23(21)35-31-25/h6-8,12,16-19H,2-5,9-11,13-15H2,1H3,(H2,29,33)
InChIKeyWRWHSXZXJBOQMZ-UHFFFAOYSA-N
XLogP5.01
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide?
The IUPAC name of 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide (CID 66741669) is 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide.
What is the SMILES notation for 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide?
The canonical SMILES for 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide is COc1nccc(C(N)=O)c1C1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide?
The InChIKey is WRWHSXZXJBOQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-34-27-24(22(26(29)33)8-12-30-27)18-4-2-17(3-5-18)9-13-32-14-10-19(11-15-32)25-21-7-6-20(28)16-23(21)35-31-25/h6-8,12,16-19H,2-5,9-11,13-15H2,1H3,(H2,29,33).
What are the key properties of 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide?
3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide is sourced from PubChem (CID 66741669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).