5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine

C28H29ClN2 — CID 10002713

IUPAC5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine
SMILESCC1CCN(Cc2ccc(CCC#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C28H29ClN2/c1-22-16-18-31(19-17-22)21-24-8-6-23(7-9-24)4-2-3-5-28-15-12-26(20-30-28)25-10-13-27(29)14-11-25/h6-15,20,22H,2,4,16-19,21H2,1H3
InChIKeyJTAKHNWCJFKWQU-UHFFFAOYSA-N
MW429.01 g/mol
LogP6.62
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine

5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine (PubChem CID 10002713) has the molecular formula C28H29ClN2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine
PubChem CID10002713
Molecular FormulaC28H29ClN2
Molecular Weight429.01 g/mol
Exact Mass428.20
IUPAC Name5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine
SMILESCC1CCN(Cc2ccc(CCC#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C28H29ClN2/c1-22-16-18-31(19-17-22)21-24-8-6-23(7-9-24)4-2-3-5-28-15-12-26(20-30-28)25-10-13-27(29)14-11-25/h6-15,20,22H,2,4,16-19,21H2,1H3
InChIKeyJTAKHNWCJFKWQU-UHFFFAOYSA-N
XLogP6.62
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.01
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine (CID 10002713) is 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine is CC1CCN(Cc2ccc(CCC#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine?
The InChIKey is JTAKHNWCJFKWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2/c1-22-16-18-31(19-17-22)21-24-8-6-23(7-9-24)4-2-3-5-28-15-12-26(20-30-28)25-10-13-27(29)14-11-25/h6-15,20,22H,2,4,16-19,21H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine?
5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine has a molecular weight of 429.01 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine is sourced from PubChem (CID 10002713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).