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

C20H23F3N4O2 — CID 91892481

IUPACN-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C20H23F3N4O2/c1-13-25-17(20(21,22)23)11-18(26-13)27-9-7-14(8-10-27)19(28)24-12-15-5-3-4-6-16(15)29-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,28)
InChIKeyAOFVOKJHEUOOHJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.35
Rot. Bonds5

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

N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892481) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892481
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C20H23F3N4O2/c1-13-25-17(20(21,22)23)11-18(26-13)27-9-7-14(8-10-27)19(28)24-12-15-5-3-4-6-16(15)29-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,28)
InChIKeyAOFVOKJHEUOOHJ-UHFFFAOYSA-N
XLogP3.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892481) is N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccccc1CNC(=O)C1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is AOFVOKJHEUOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-13-25-17(20(21,22)23)11-18(26-13)27-9-7-14(8-10-27)19(28)24-12-15-5-3-4-6-16(15)29-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).