4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide

C26H28F3N5O2 — CID 24718661

IUPAC4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3C)CC2)cc1
InChIInChI=1S/C26H28F3N5O2/c1-4-36-22-10-8-21(9-11-22)31-25(35)34-14-12-33(13-15-34)24-17(2)18(3)30-23(32-24)19-6-5-7-20(16-19)26(27,28)29/h5-11,16H,4,12-15H2,1-3H3,(H,31,35)
InChIKeyWYYGXXLNCKTPIH-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.53
Rot. Bonds5

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

4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide (PubChem CID 24718661) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
PubChem CID24718661
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3C)CC2)cc1
InChIInChI=1S/C26H28F3N5O2/c1-4-36-22-10-8-21(9-11-22)31-25(35)34-14-12-33(13-15-34)24-17(2)18(3)30-23(32-24)19-6-5-7-20(16-19)26(27,28)29/h5-11,16H,4,12-15H2,1-3H3,(H,31,35)
InChIKeyWYYGXXLNCKTPIH-UHFFFAOYSA-N
XLogP5.53
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42666888
(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802412
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42666927
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
4-[5,6-dimethyl-2-(4-methylphenyl)pyrimidin-4-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42802788
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
N-(4-ethoxyphenyl)-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799978
N-(4-ethoxyphenyl)-4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxamide
CID 42065423
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide (CID 24718661) is 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3C)CC2)cc1.
What is the InChIKey of 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is WYYGXXLNCKTPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-4-36-22-10-8-21(9-11-22)31-25(35)34-14-12-33(13-15-34)24-17(2)18(3)30-23(32-24)19-6-5-7-20(16-19)26(27,28)29/h5-11,16H,4,12-15H2,1-3H3,(H,31,35).
What are the key properties of 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide?
4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 24718661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).