N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C28H30N4O — CID 66635256

IUPACN-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCC(c4ccccc4)C3)n2)cc1
InChIInChI=1S/C28H30N4O/c1-21(30-22(2)33)19-24-12-10-23(11-13-24)14-15-27-16-17-29-28(31-27)32-18-6-9-26(20-32)25-7-4-3-5-8-25/h3-5,7-8,10-13,16-17,21,26H,6,9,18-20H2,1-2H3,(H,30,33)
InChIKeyKZPQKNWHHYWPDF-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.33
Rot. Bonds5

About N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635256) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635256
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCC(c4ccccc4)C3)n2)cc1
InChIInChI=1S/C28H30N4O/c1-21(30-22(2)33)19-24-12-10-23(11-13-24)14-15-27-16-17-29-28(31-27)32-18-6-9-26(20-32)25-7-4-3-5-8-25/h3-5,7-8,10-13,16-17,21,26H,6,9,18-20H2,1-2H3,(H,30,33)
InChIKeyKZPQKNWHHYWPDF-UHFFFAOYSA-N
XLogP4.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.33
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 N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635256) is N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCC(c4ccccc4)C3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is KZPQKNWHHYWPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-21(30-22(2)33)19-24-12-10-23(11-13-24)14-15-27-16-17-29-28(31-27)32-18-6-9-26(20-32)25-7-4-3-5-8-25/h3-5,7-8,10-13,16-17,21,26H,6,9,18-20H2,1-2H3,(H,30,33).
What are the key properties of N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).