5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid

C25H24Cl2FN3O4 — CID 153361452

IUPAC5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC(F)(COCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cn1
InChIInChI=1S/C25H24Cl2FN3O4/c26-18-2-1-3-19(27)21(18)22-17(23(35-30-22)15-4-5-15)13-34-14-25(28)8-10-31(11-9-25)16-6-7-20(24(32)33)29-12-16/h1-3,6-7,12,15H,4-5,8-11,13-14H2,(H,32,33)
InChIKeyWLDBXYFWYGARIZ-UHFFFAOYSA-N
MW520.39 g/mol
LogP6.14
Rot. Bonds8

About 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid

5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 153361452) has the molecular formula C25H24Cl2FN3O4 and a molecular weight of 520.39 g/mol. Its IUPAC name is 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID153361452
Molecular FormulaC25H24Cl2FN3O4
Molecular Weight520.39 g/mol
Exact Mass519.11
IUPAC Name5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC(F)(COCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cn1
InChIInChI=1S/C25H24Cl2FN3O4/c26-18-2-1-3-19(27)21(18)22-17(23(35-30-22)15-4-5-15)13-34-14-25(28)8-10-31(11-9-25)16-6-7-20(24(32)33)29-12-16/h1-3,6-7,12,15H,4-5,8-11,13-14H2,(H,32,33)
InChIKeyWLDBXYFWYGARIZ-UHFFFAOYSA-N
XLogP6.14
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid (CID 153361452) is 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(N2CCC(F)(COCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cn1.
What is the InChIKey of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is WLDBXYFWYGARIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O4/c26-18-2-1-3-19(27)21(18)22-17(23(35-30-22)15-4-5-15)13-34-14-25(28)8-10-31(11-9-25)16-6-7-20(24(32)33)29-12-16/h1-3,6-7,12,15H,4-5,8-11,13-14H2,(H,32,33).
What are the key properties of 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid?
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 520.39 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 153361452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).