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

C21H25F3N4O — CID 91892480

IUPACN-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O/c1-3-15-4-6-16(7-5-15)13-25-20(29)17-8-10-28(11-9-17)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,25,29)
InChIKeySXLSHGQJSWSHIH-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.90
Rot. Bonds5

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

N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892480) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892480
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC NameN-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O/c1-3-15-4-6-16(7-5-15)13-25-20(29)17-8-10-28(11-9-17)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,25,29)
InChIKeySXLSHGQJSWSHIH-UHFFFAOYSA-N
XLogP3.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892480) is N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is CCc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is SXLSHGQJSWSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-3-15-4-6-16(7-5-15)13-25-20(29)17-8-10-28(11-9-17)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,25,29).
What are the key properties of N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).