6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid

C18H18F3N3O2 — CID 122182536

IUPAC6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H18F3N3O2/c1-11-10-15(16(25)26)23-17(22-11)24-8-6-12(7-9-24)13-4-2-3-5-14(13)18(19,20)21/h2-5,10,12H,6-9H2,1H3,(H,25,26)
InChIKeyKAAROBOCNKCFPR-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.89
Rot. Bonds3

About 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid

6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 122182536) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID122182536
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H18F3N3O2/c1-11-10-15(16(25)26)23-17(22-11)24-8-6-12(7-9-24)13-4-2-3-5-14(13)18(19,20)21/h2-5,10,12H,6-9H2,1H3,(H,25,26)
InChIKeyKAAROBOCNKCFPR-UHFFFAOYSA-N
XLogP3.89
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid (CID 122182536) is 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is KAAROBOCNKCFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-11-10-15(16(25)26)23-17(22-11)24-8-6-12(7-9-24)13-4-2-3-5-14(13)18(19,20)21/h2-5,10,12H,6-9H2,1H3,(H,25,26).
What are the key properties of 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 365.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 122182536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).