4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide

C32H32F3N5O — CID 46131775

IUPAC4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3Cc3ccccc3)CC2)c1C
InChIInChI=1S/C32H32F3N5O/c1-21-9-7-14-28(22(21)2)37-31(41)40-17-15-39(16-18-40)30-27(19-24-10-5-4-6-11-24)23(3)36-29(38-30)25-12-8-13-26(20-25)32(33,34)35/h4-14,20H,15-19H2,1-3H3,(H,37,41)
InChIKeyLXBYZPXSFMYJCN-UHFFFAOYSA-N
MW559.64 g/mol
LogP7.03
Rot. Bonds5

About 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide

4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 46131775) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
PubChem CID46131775
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3Cc3ccccc3)CC2)c1C
InChIInChI=1S/C32H32F3N5O/c1-21-9-7-14-28(22(21)2)37-31(41)40-17-15-39(16-18-40)30-27(19-24-10-5-4-6-11-24)23(3)36-29(38-30)25-12-8-13-26(20-25)32(33,34)35/h4-14,20H,15-19H2,1-3H3,(H,37,41)
InChIKeyLXBYZPXSFMYJCN-UHFFFAOYSA-N
XLogP7.03
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Naphthalen-1-Yl-Urea
CID 117968174
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylpyrimidin-2(1H)-one
CID 10369220
6-(((2-(trifluoromethyl)benzyl)(cyclohexylmethyl)amino)methyl)-N-(2,3-dimethylphenyl)pyridin-2-amine
CID 21866580
N-(3-ethylphenyl)-2-(pyrimidin-5-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 25157642
7-(2,6-Dimethylphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841611
2-(4-cyanophenyl)-N-(3-ethylphenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54581597
N-(3-(1,1-difluoroethyl)phenyl)-2-(pyridin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54582546
N-(3-ethylphenyl)-2-phenyl-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54582585
N-(3-(1-fluoroethyl)phenyl)-2-(pyridin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54583517
N-(3-ethylphenyl)-2-(4-fluorophenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54583558
N-(3-ethylphenyl)-2-(quinolin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54583559
2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54585479

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide (CID 46131775) is 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3Cc3ccccc3)CC2)c1C.
What is the InChIKey of 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is LXBYZPXSFMYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-21-9-7-14-28(22(21)2)37-31(41)40-17-15-39(16-18-40)30-27(19-24-10-5-4-6-11-24)23(3)36-29(38-30)25-12-8-13-26(20-25)32(33,34)35/h4-14,20H,15-19H2,1-3H3,(H,37,41).
What are the key properties of 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide?
4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(2,3-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46131775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).