1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide

C27H26ClN3O2 — CID 59835725

IUPAC1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C27H26ClN3O2/c28-24-7-4-21(5-8-24)23-6-10-25(30-19-23)9-1-20-2-11-26(12-3-20)33-18-17-31-15-13-22(14-16-31)27(29)32/h2-8,10-12,19,22H,13-18H2,(H2,29,32)
InChIKeyYMOPRQZMFXJLSA-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.38
Rot. Bonds6

About 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide

1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 59835725) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide
PubChem CID59835725
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C27H26ClN3O2/c28-24-7-4-21(5-8-24)23-6-10-25(30-19-23)9-1-20-2-11-26(12-3-20)33-18-17-31-15-13-22(14-16-31)27(29)32/h2-8,10-12,19,22H,13-18H2,(H2,29,32)
InChIKeyYMOPRQZMFXJLSA-UHFFFAOYSA-N
XLogP4.38
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide (CID 59835725) is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is YMOPRQZMFXJLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c28-24-7-4-21(5-8-24)23-6-10-25(30-19-23)9-1-20-2-11-26(12-3-20)33-18-17-31-15-13-22(14-16-31)27(29)32/h2-8,10-12,19,22H,13-18H2,(H2,29,32).
What are the key properties of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide?
1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 59835725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).