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

C21H25F3N4O — CID 91892494

IUPACN-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O/c1-14-3-5-16(6-4-14)7-10-25-20(29)17-8-11-28(12-9-17)19-13-18(21(22,23)24)26-15(2)27-19/h3-6,13,17H,7-12H2,1-2H3,(H,25,29)
InChIKeyJDZQTWGUWGXRCR-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.69
Rot. Bonds5

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

N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892494) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892494
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC NameN-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O/c1-14-3-5-16(6-4-14)7-10-25-20(29)17-8-11-28(12-9-17)19-13-18(21(22,23)24)26-15(2)27-19/h3-6,13,17H,7-12H2,1-2H3,(H,25,29)
InChIKeyJDZQTWGUWGXRCR-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892494) is N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1ccc(CCNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is JDZQTWGUWGXRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-14-3-5-16(6-4-14)7-10-25-20(29)17-8-11-28(12-9-17)19-13-18(21(22,23)24)26-15(2)27-19/h3-6,13,17H,7-12H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).