N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide

C25H38BrFN2O2 — CID 23029052

IUPACN-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CCC(CCCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1
InChIInChI=1S/C25H38BrFN2O2/c1-2-29(25(31)18-30)23-8-5-19(6-9-23)4-3-13-28-14-11-20(12-15-28)16-21-17-22(27)7-10-24(21)26/h7,10,17,19-20,23,30H,2-6,8-9,11-16,18H2,1H3
InChIKeyUUGZRCCMXDXEHI-UHFFFAOYSA-N
MW497.49 g/mol
LogP5.02
Rot. Bonds9

About N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide

N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide (PubChem CID 23029052) has the molecular formula C25H38BrFN2O2 and a molecular weight of 497.49 g/mol. Its IUPAC name is N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide
PubChem CID23029052
Molecular FormulaC25H38BrFN2O2
Molecular Weight497.49 g/mol
Exact Mass496.21
IUPAC NameN-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CCC(CCCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1
InChIInChI=1S/C25H38BrFN2O2/c1-2-29(25(31)18-30)23-8-5-19(6-9-23)4-3-13-28-14-11-20(12-15-28)16-21-17-22(27)7-10-24(21)26/h7,10,17,19-20,23,30H,2-6,8-9,11-16,18H2,1H3
InChIKeyUUGZRCCMXDXEHI-UHFFFAOYSA-N
XLogP5.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide?
The IUPAC name of N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide (CID 23029052) is N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide?
The canonical SMILES for N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide is CCN(C(=O)CO)C1CCC(CCCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1.
What is the InChIKey of N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide?
The InChIKey is UUGZRCCMXDXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BrFN2O2/c1-2-29(25(31)18-30)23-8-5-19(6-9-23)4-3-13-28-14-11-20(12-15-28)16-21-17-22(27)7-10-24(21)26/h7,10,17,19-20,23,30H,2-6,8-9,11-16,18H2,1H3.
What are the key properties of N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide?
N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide has a molecular weight of 497.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide is sourced from PubChem (CID 23029052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).