N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide

C34H46FN3O2 — CID 143749472

IUPACN-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide
SMILESCCCC(CCCCCC1CCC(NC(=O)c2ccc(N3CCCCC3)cc2)CC1)c1noc2cc(F)ccc12
InChIInChI=1S/C34H46FN3O2/c1-2-9-26(33-31-21-16-28(35)24-32(31)40-37-33)11-6-3-5-10-25-12-17-29(18-13-25)36-34(39)27-14-19-30(20-15-27)38-22-7-4-8-23-38/h14-16,19-21,24-26,29H,2-13,17-18,22-23H2,1H3,(H,36,39)
InChIKeyYJAOALZPFHPXMC-UHFFFAOYSA-N
MW547.76 g/mol
LogP8.78
Rot. Bonds12

About N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide

N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide (PubChem CID 143749472) has the molecular formula C34H46FN3O2 and a molecular weight of 547.76 g/mol. Its IUPAC name is N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide
PubChem CID143749472
Molecular FormulaC34H46FN3O2
Molecular Weight547.76 g/mol
Exact Mass547.36
IUPAC NameN-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide
SMILESCCCC(CCCCCC1CCC(NC(=O)c2ccc(N3CCCCC3)cc2)CC1)c1noc2cc(F)ccc12
InChIInChI=1S/C34H46FN3O2/c1-2-9-26(33-31-21-16-28(35)24-32(31)40-37-33)11-6-3-5-10-25-12-17-29(18-13-25)36-34(39)27-14-19-30(20-15-27)38-22-7-4-8-23-38/h14-16,19-21,24-26,29H,2-13,17-18,22-23H2,1H3,(H,36,39)
InChIKeyYJAOALZPFHPXMC-UHFFFAOYSA-N
XLogP8.78
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide (CID 143749472) is N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide is CCCC(CCCCCC1CCC(NC(=O)c2ccc(N3CCCCC3)cc2)CC1)c1noc2cc(F)ccc12.
What is the InChIKey of N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide?
The InChIKey is YJAOALZPFHPXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN3O2/c1-2-9-26(33-31-21-16-28(35)24-32(31)40-37-33)11-6-3-5-10-25-12-17-29(18-13-25)36-34(39)27-14-19-30(20-15-27)38-22-7-4-8-23-38/h14-16,19-21,24-26,29H,2-13,17-18,22-23H2,1H3,(H,36,39).
What are the key properties of N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide?
N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide has a molecular weight of 547.76 g/mol, XLogP of 8.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(6-fluoro-1,2-benzoxazol-3-yl)nonyl]cyclohexyl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 143749472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).