N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide

C25H26F3N5O — CID 42802813

IUPACN-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1cccc(NC(=O)N2CCN(c3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c1
InChIInChI=1S/C25H26F3N5O/c1-3-18-5-4-6-21(16-18)30-24(34)33-13-11-32(12-14-33)22-15-17(2)29-23(31-22)19-7-9-20(10-8-19)25(26,27)28/h4-10,15-16H,3,11-14H2,1-2H3,(H,30,34)
InChIKeyBIMIAQCEXLLLOS-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.39
Rot. Bonds4

About N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 42802813) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID42802813
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC NameN-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1cccc(NC(=O)N2CCN(c3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c1
InChIInChI=1S/C25H26F3N5O/c1-3-18-5-4-6-21(16-18)30-24(34)33-13-11-32(12-14-33)22-15-17(2)29-23(31-22)19-7-9-20(10-8-19)25(26,27)28/h4-10,15-16H,3,11-14H2,1-2H3,(H,30,34)
InChIKeyBIMIAQCEXLLLOS-UHFFFAOYSA-N
XLogP5.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42666927
N-(3-chlorophenyl)-4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802773
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944722
N-(3-ethylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42692184
N-(3-ethylphenyl)-4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56921079
(2-methoxyphenyl)-[4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802624
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666881
4-[2-(ethylamino)-6-methylpyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 70702726
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944892
4-(2,6-dimethoxypyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42154575
4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46131996

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide (CID 42802813) is N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide is CCc1cccc(NC(=O)N2CCN(c3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3)CC2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is BIMIAQCEXLLLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-3-18-5-4-6-21(16-18)30-24(34)33-13-11-32(12-14-33)22-15-17(2)29-23(31-22)19-7-9-20(10-8-19)25(26,27)28/h4-10,15-16H,3,11-14H2,1-2H3,(H,30,34).
What are the key properties of N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42802813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).