[1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C16H20ClFN2O — CID 167427411

IUPAC[1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CCCF)CC1
InChIInChI=1S/C16H20ClFN2O/c1-16(12-21)5-8-20(9-6-16)14-10-15(17)19-11-13(14)4-2-3-7-18/h10-11,21H,3,5-9,12H2,1H3
InChIKeyOITYBXKGWSYCSE-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.04
Rot. Bonds3

About [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167427411) has the molecular formula C16H20ClFN2O and a molecular weight of 310.80 g/mol. Its IUPAC name is [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167427411
Molecular FormulaC16H20ClFN2O
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name[1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CCCF)CC1
InChIInChI=1S/C16H20ClFN2O/c1-16(12-21)5-8-20(9-6-16)14-10-15(17)19-11-13(14)4-2-3-7-18/h10-11,21H,3,5-9,12H2,1H3
InChIKeyOITYBXKGWSYCSE-UHFFFAOYSA-N
XLogP3.04
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167427411) is [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2cc(Cl)ncc2C#CCCF)CC1.
What is the InChIKey of [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is OITYBXKGWSYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O/c1-16(12-21)5-8-20(9-6-16)14-10-15(17)19-11-13(14)4-2-3-7-18/h10-11,21H,3,5-9,12H2,1H3.
What are the key properties of [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 310.80 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167427411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).