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

C21H25F3N4O3 — CID 91892485

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c(OC)c1
InChIInChI=1S/C21H25F3N4O3/c1-13-26-18(21(22,23)24)11-19(27-13)28-8-6-14(7-9-28)20(29)25-12-15-4-5-16(30-2)10-17(15)31-3/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,25,29)
InChIKeySOZIEDZZVYVONW-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.35
Rot. Bonds6

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

N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892485) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892485
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c(OC)c1
InChIInChI=1S/C21H25F3N4O3/c1-13-26-18(21(22,23)24)11-19(27-13)28-8-6-14(7-9-28)20(29)25-12-15-4-5-16(30-2)10-17(15)31-3/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,25,29)
InChIKeySOZIEDZZVYVONW-UHFFFAOYSA-N
XLogP3.35
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892485) is N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is SOZIEDZZVYVONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-13-26-18(21(22,23)24)11-19(27-13)28-8-6-14(7-9-28)20(29)25-12-15-4-5-16(30-2)10-17(15)31-3/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,25,29).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).