2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid

C29H32F3N3O5 — CID 175444955

IUPAC2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)O)CC3)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C(F)(F)F
InChIInChI=1S/C29H32F3N3O5/c1-18-20(5-2-6-21(18)27-33-23-11-15-35(28(37)38)17-25(23)40-27)22-7-3-8-24(26(22)29(30,31)32)39-16-4-12-34-13-9-19(36)10-14-34/h2-3,5-8,19,36H,4,9-17H2,1H3,(H,37,38)
InChIKeyQQOSZHNNMGNCAM-UHFFFAOYSA-N
MW559.59 g/mol
LogP5.60
Rot. Bonds7

About 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid

2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid (PubChem CID 175444955) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid
PubChem CID175444955
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Name2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)O)CC3)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C(F)(F)F
InChIInChI=1S/C29H32F3N3O5/c1-18-20(5-2-6-21(18)27-33-23-11-15-35(28(37)38)17-25(23)40-27)22-7-3-8-24(26(22)29(30,31)32)39-16-4-12-34-13-9-19(36)10-14-34/h2-3,5-8,19,36H,4,9-17H2,1H3,(H,37,38)
InChIKeyQQOSZHNNMGNCAM-UHFFFAOYSA-N
XLogP5.60
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid (CID 175444955) is 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid is Cc1c(-c2nc3c(o2)CN(C(=O)O)CC3)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C(F)(F)F.
What is the InChIKey of 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid?
The InChIKey is QQOSZHNNMGNCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-18-20(5-2-6-21(18)27-33-23-11-15-35(28(37)38)17-25(23)40-27)22-7-3-8-24(26(22)29(30,31)32)39-16-4-12-34-13-9-19(36)10-14-34/h2-3,5-8,19,36H,4,9-17H2,1H3,(H,37,38).
What are the key properties of 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid?
2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid has a molecular weight of 559.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 175444955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).