N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C30H25F3N6O — CID 10187243

IUPACN-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESN#Cc1cccc(CN2CCN(c3ncc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3)CC2)c1
InChIInChI=1S/C30H25F3N6O/c31-30(32,33)24-10-8-23(9-11-24)26-6-1-2-7-27(26)28(40)37-25-18-35-29(36-19-25)39-14-12-38(13-15-39)20-22-5-3-4-21(16-22)17-34/h1-11,16,18-19H,12-15,20H2,(H,37,40)
InChIKeyJSLDIQWVNBYIJY-UHFFFAOYSA-N
MW542.57 g/mol
LogP5.61
Rot. Bonds6

About N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10187243) has the molecular formula C30H25F3N6O and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10187243
Molecular FormulaC30H25F3N6O
Molecular Weight542.57 g/mol
Exact Mass542.20
IUPAC NameN-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESN#Cc1cccc(CN2CCN(c3ncc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3)CC2)c1
InChIInChI=1S/C30H25F3N6O/c31-30(32,33)24-10-8-23(9-11-24)26-6-1-2-7-27(26)28(40)37-25-18-35-29(36-19-25)39-14-12-38(13-15-39)20-22-5-3-4-21(16-22)17-34/h1-11,16,18-19H,12-15,20H2,(H,37,40)
InChIKeyJSLDIQWVNBYIJY-UHFFFAOYSA-N
XLogP5.61
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 10289625
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853
3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 24775002
N-(6-piperazin-1-yl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70001265
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 160823841
[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 91078707
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31692602
6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide
CID 53354399
N-[6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857478
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 10187243) is N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is N#Cc1cccc(CN2CCN(c3ncc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3)CC2)c1.
What is the InChIKey of N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JSLDIQWVNBYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O/c31-30(32,33)24-10-8-23(9-11-24)26-6-1-2-7-27(26)28(40)37-25-18-35-29(36-19-25)39-14-12-38(13-15-39)20-22-5-3-4-21(16-22)17-34/h1-11,16,18-19H,12-15,20H2,(H,37,40).
What are the key properties of N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 542.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10187243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).