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

C18H18F3N3O3 — CID 162659001

IUPAC6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-10-14(16(25)26)23-17(22-11)24-8-6-12(7-9-24)27-15-5-3-2-4-13(15)18(19,20)21/h2-5,10,12H,6-9H2,1H3,(H,25,26)
InChIKeyCBVSQGKWBDWFHM-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.55
Rot. Bonds4

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

6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 162659001) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID162659001
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-10-14(16(25)26)23-17(22-11)24-8-6-12(7-9-24)27-15-5-3-2-4-13(15)18(19,20)21/h2-5,10,12H,6-9H2,1H3,(H,25,26)
InChIKeyCBVSQGKWBDWFHM-UHFFFAOYSA-N
XLogP3.55
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-Tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162647548
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162647737
6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162649660
N,6-dimethyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162651544
2-[3-[[3-Chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162653652
2-[3-[[4-Fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162653710
6-methyl-2-[(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162653905
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 162654467
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid
CID 162657583
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162658767
6-Methyl-2-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162658967
2-[3-[(2-Cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162659477

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid (CID 162659001) is 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is CBVSQGKWBDWFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11-10-14(16(25)26)23-17(22-11)24-8-6-12(7-9-24)27-15-5-3-2-4-13(15)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)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162659001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).