N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C30H27F3N4O — CID 91268853

IUPACN-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccncc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H27F3N4O/c31-30(32,33)24-7-5-23(6-8-24)27-3-1-2-4-28(27)29(38)35-25-9-11-26(12-10-25)37-19-17-36(18-20-37)21-22-13-15-34-16-14-22/h1-16H,17-21H2,(H,35,38)
InChIKeyGJXIKTGETKJPJC-UHFFFAOYSA-N
MW516.57 g/mol
LogP6.34
Rot. Bonds6

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

N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 91268853) has the molecular formula C30H27F3N4O and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID91268853
Molecular FormulaC30H27F3N4O
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC NameN-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccncc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H27F3N4O/c31-30(32,33)24-7-5-23(6-8-24)27-3-1-2-4-28(27)29(38)35-25-9-11-26(12-10-25)37-19-17-36(18-20-37)21-22-13-15-34-16-14-22/h1-16H,17-21H2,(H,35,38)
InChIKeyGJXIKTGETKJPJC-UHFFFAOYSA-N
XLogP6.34
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 160823841
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512
N-(cyclohexylmethyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazine-1-carboxamide
CID 59446808
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methyl-3-phenylbenzamide
CID 141188313
N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 55767726
N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139942877
N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10187243
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 91268853) is N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3ccncc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GJXIKTGETKJPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O/c31-30(32,33)24-7-5-23(6-8-24)27-3-1-2-4-28(27)29(38)35-25-9-11-26(12-10-25)37-19-17-36(18-20-37)21-22-13-15-34-16-14-22/h1-16H,17-21H2,(H,35,38).
What are the key properties of N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 516.57 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91268853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).