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

C21H25F3N4O2 — CID 91892484

IUPACN-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-3-30-17-7-5-4-6-16(17)13-25-20(29)15-8-10-28(11-9-15)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,25,29)
InChIKeyNKIWXXMOZHYPHO-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.74
Rot. Bonds6

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

N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892484) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892484
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-3-30-17-7-5-4-6-16(17)13-25-20(29)15-8-10-28(11-9-15)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,25,29)
InChIKeyNKIWXXMOZHYPHO-UHFFFAOYSA-N
XLogP3.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 2989573
1-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 3224210
N-(4-methoxyphenyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 655328
4-(2-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129526
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-6-methoxy-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
CID 44407424
1-[4-(3-Propan-2-yloxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 46907750
N-(cyclopropylmethyl)-2-[2-(2-methoxyphenyl)ethyl-methylamino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 148916671
N-(cyclopropylmethyl)-2-[methyl-[2-(2-phenoxyphenyl)ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321112
N,6-dimethyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162651544
N-cyclopropyl-6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162655083
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162658767
N-[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 59508963

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892484) is N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is CCOc1ccccc1CNC(=O)C1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is NKIWXXMOZHYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-3-30-17-7-5-4-6-16(17)13-25-20(29)15-8-10-28(11-9-15)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,25,29).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).