6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid

C22H23F3N4O5 — CID 11375045

IUPAC6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N4O5/c1-3-5-14-16(8-7-15-18(14)34-28-19(15)22(23,24)25)33-11-4-10-29(2)21(32)27-17-9-6-13(12-26-17)20(30)31/h6-9,12H,3-5,10-11H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyZMPCYLHBOVSPPZ-UHFFFAOYSA-N
MW480.44 g/mol
LogP4.83
Rot. Bonds9

About 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid

6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid (PubChem CID 11375045) has the molecular formula C22H23F3N4O5 and a molecular weight of 480.44 g/mol. Its IUPAC name is 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid
PubChem CID11375045
Molecular FormulaC22H23F3N4O5
Molecular Weight480.44 g/mol
Exact Mass480.16
IUPAC Name6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N4O5/c1-3-5-14-16(8-7-15-18(14)34-28-19(15)22(23,24)25)33-11-4-10-29(2)21(32)27-17-9-6-13(12-26-17)20(30)31/h6-9,12H,3-5,10-11H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyZMPCYLHBOVSPPZ-UHFFFAOYSA-N
XLogP4.83
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid (CID 11375045) is 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid is CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is ZMPCYLHBOVSPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5/c1-3-5-14-16(8-7-15-18(14)34-28-19(15)22(23,24)25)33-11-4-10-29(2)21(32)27-17-9-6-13(12-26-17)20(30)31/h6-9,12H,3-5,10-11H2,1-2H3,(H,30,31)(H,26,27,32).
What are the key properties of 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid?
6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 480.44 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 11375045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).