3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid

C20H25F3N2O4 — CID 66961872

IUPAC3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid
SMILESCC1(COc2cccnc2C(=O)O)CCN(C(=O)C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C20H25F3N2O4/c1-19(12-29-15-3-2-9-24-16(15)18(27)28)8-10-25(11-19)17(26)13-4-6-14(7-5-13)20(21,22)23/h2-3,9,13-14H,4-8,10-12H2,1H3,(H,27,28)
InChIKeyAIFYDMLSBFFKKV-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.77
Rot. Bonds5

About 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid

3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid (PubChem CID 66961872) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid
PubChem CID66961872
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid
SMILESCC1(COc2cccnc2C(=O)O)CCN(C(=O)C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C20H25F3N2O4/c1-19(12-29-15-3-2-9-24-16(15)18(27)28)8-10-25(11-19)17(26)13-4-6-14(7-5-13)20(21,22)23/h2-3,9,13-14H,4-8,10-12H2,1H3,(H,27,28)
InChIKeyAIFYDMLSBFFKKV-UHFFFAOYSA-N
XLogP3.77
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid (CID 66961872) is 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid is CC1(COc2cccnc2C(=O)O)CCN(C(=O)C2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
The InChIKey is AIFYDMLSBFFKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-19(12-29-15-3-2-9-24-16(15)18(27)28)8-10-25(11-19)17(26)13-4-6-14(7-5-13)20(21,22)23/h2-3,9,13-14H,4-8,10-12H2,1H3,(H,27,28).
What are the key properties of 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 66961872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).