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

C19H23F3N2O4 — CID 66960675

IUPAC3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1OCC1CCN(C(=O)C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C19H23F3N2O4/c20-19(21,22)14-5-3-13(4-6-14)17(25)24-9-7-12(10-24)11-28-15-2-1-8-23-16(15)18(26)27/h1-2,8,12-14H,3-7,9-11H2,(H,26,27)
InChIKeyKQOSZCDZSZUDTG-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.38
Rot. Bonds5

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

3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid (PubChem CID 66960675) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid
PubChem CID66960675
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1OCC1CCN(C(=O)C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C19H23F3N2O4/c20-19(21,22)14-5-3-13(4-6-14)17(25)24-9-7-12(10-24)11-28-15-2-1-8-23-16(15)18(26)27/h1-2,8,12-14H,3-7,9-11H2,(H,26,27)
InChIKeyKQOSZCDZSZUDTG-UHFFFAOYSA-N
XLogP3.38
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid (CID 66960675) is 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid is O=C(O)c1ncccc1OCC1CCN(C(=O)C2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
The InChIKey is KQOSZCDZSZUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c20-19(21,22)14-5-3-13(4-6-14)17(25)24-9-7-12(10-24)11-28-15-2-1-8-23-16(15)18(26)27/h1-2,8,12-14H,3-7,9-11H2,(H,26,27).
What are the key properties of 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid?
3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-3-yl]methoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 66960675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).