methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate

C16H21F3N4O3 — CID 91768302

IUPACmethyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCCc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O3/c1-10-9-12(16(17,18)19)22-13(21-10)6-7-20-14(24)11-5-3-4-8-23(11)15(25)26-2/h9,11H,3-8H2,1-2H3,(H,20,24)
InChIKeyPPTOZMVQJCKYTF-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate

methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 91768302) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID91768302
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Namemethyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCCc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O3/c1-10-9-12(16(17,18)19)22-13(21-10)6-7-20-14(24)11-5-3-4-8-23(11)15(25)26-2/h9,11H,3-8H2,1-2H3,(H,20,24)
InChIKeyPPTOZMVQJCKYTF-UHFFFAOYSA-N
XLogP2.08
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{[1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carbonyl]-amino}-acetic acid methyl ester
CID 649308
Ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 2987674
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56918316
5-((4,6-Dimethylpyrimidin-2-yl)amino)-1-methylpiperidin-2-one
CID 64668602
2-(2,5-dioxopyrrolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
CID 71796961
N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72850778
1-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-azepanecarboxamide
CID 72853317
N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide
CID 72872940
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
3-(1-methyl-3-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide
CID 72905948
N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72907392
3-(1-methyl-2-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide
CID 72936838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate (CID 91768302) is methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)NCCc1nc(C)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is PPTOZMVQJCKYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-10-9-12(16(17,18)19)22-13(21-10)6-7-20-14(24)11-5-3-4-8-23(11)15(25)26-2/h9,11H,3-8H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91768302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).