4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide

C26H32BrN3O3 — CID 129105004

IUPAC4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCO)C1CC=C(c2ccc(OCC3CCN(c4ccc(Br)cn4)CC3)cc2)CC1
InChIInChI=1S/C26H32BrN3O3/c27-23-7-10-25(29-17-23)30-14-11-19(12-15-30)18-33-24-8-5-21(6-9-24)20-1-3-22(4-2-20)26(32)28-13-16-31/h1,5-10,17,19,22,31H,2-4,11-16,18H2,(H,28,32)
InChIKeyGBSWHOVICQQEMP-UHFFFAOYSA-N
MW514.46 g/mol
LogP4.43
Rot. Bonds8

About 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide

4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 129105004) has the molecular formula C26H32BrN3O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
PubChem CID129105004
Molecular FormulaC26H32BrN3O3
Molecular Weight514.46 g/mol
Exact Mass513.16
IUPAC Name4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCO)C1CC=C(c2ccc(OCC3CCN(c4ccc(Br)cn4)CC3)cc2)CC1
InChIInChI=1S/C26H32BrN3O3/c27-23-7-10-25(29-17-23)30-14-11-19(12-15-30)18-33-24-8-5-21(6-9-24)20-1-3-22(4-2-20)26(32)28-13-16-31/h1,5-10,17,19,22,31H,2-4,11-16,18H2,(H,28,32)
InChIKeyGBSWHOVICQQEMP-UHFFFAOYSA-N
XLogP4.43
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (CID 129105004) is 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is O=C(NCCO)C1CC=C(c2ccc(OCC3CCN(c4ccc(Br)cn4)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is GBSWHOVICQQEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O3/c27-23-7-10-25(29-17-23)30-14-11-19(12-15-30)18-33-24-8-5-21(6-9-24)20-1-3-22(4-2-20)26(32)28-13-16-31/h1,5-10,17,19,22,31H,2-4,11-16,18H2,(H,28,32).
What are the key properties of 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 514.46 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129105004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).