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

C12H13ClF3N3O2 — CID 175435470

IUPACmethyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C12H13ClF3N3O2/c1-21-10(20)7-2-4-19(5-3-7)9-6-8(12(14,15)16)17-11(13)18-9/h6-7H,2-5H2,1H3
InChIKeyBVWHKAPZUSMQTA-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.54
Rot. Bonds2

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

methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 175435470) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID175435470
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Namemethyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C12H13ClF3N3O2/c1-21-10(20)7-2-4-19(5-3-7)9-6-8(12(14,15)16)17-11(13)18-9/h6-7H,2-5H2,1H3
InChIKeyBVWHKAPZUSMQTA-UHFFFAOYSA-N
XLogP2.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
methyl 2-(rel-(1R,5S,6s)-3-(2-chloro-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 155891726
[1-[4-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504432
1-[6-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 75466422
Ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate
CID 103634678
Ethyl 1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 118020322
[3-[2-Cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
CID 140794821
[3-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] propanoate
CID 140794833
[3-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] butanoate
CID 140794835
[3-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate
CID 140794839
Ethyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 141530766
Methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 141530779

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 175435470) is methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1.
What is the InChIKey of methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is BVWHKAPZUSMQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2/c1-21-10(20)7-2-4-19(5-3-7)9-6-8(12(14,15)16)17-11(13)18-9/h6-7H,2-5H2,1H3.
What are the key properties of methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 323.70 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 175435470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).