N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C38H34F3N5O2 — CID 10189758

IUPACN-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(C(=O)NCc3ccccn3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H34F3N5O2/c39-38(40,41)29-15-13-27(14-16-29)33-11-4-5-12-34(33)36(47)44-30-17-19-32(20-18-30)45-22-24-46(25-23-45)35(28-8-2-1-3-9-28)37(48)43-26-31-10-6-7-21-42-31/h1-21,35H,22-26H2,(H,43,48)(H,44,47)
InChIKeyYEFGTOQUYMEYTK-UHFFFAOYSA-N
MW649.72 g/mol
LogP7.20
Rot. Bonds9

About N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10189758) has the molecular formula C38H34F3N5O2 and a molecular weight of 649.72 g/mol. Its IUPAC name is N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10189758
Molecular FormulaC38H34F3N5O2
Molecular Weight649.72 g/mol
Exact Mass649.27
IUPAC NameN-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(C(=O)NCc3ccccn3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H34F3N5O2/c39-38(40,41)29-15-13-27(14-16-29)33-11-4-5-12-34(33)36(47)44-30-17-19-32(20-18-30)45-22-24-46(25-23-45)35(28-8-2-1-3-9-28)37(48)43-26-31-10-6-7-21-42-31/h1-21,35H,22-26H2,(H,43,48)(H,44,47)
InChIKeyYEFGTOQUYMEYTK-UHFFFAOYSA-N
XLogP7.20
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 10189758) is N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(C(=O)NCc3ccccn3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YEFGTOQUYMEYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N5O2/c39-38(40,41)29-15-13-27(14-16-29)33-11-4-5-12-34(33)36(47)44-30-17-19-32(20-18-30)45-22-24-46(25-23-45)35(28-8-2-1-3-9-28)37(48)43-26-31-10-6-7-21-42-31/h1-21,35H,22-26H2,(H,43,48)(H,44,47).
What are the key properties of N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 649.72 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10189758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).