5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid

C23H19F6N3O3 — CID 58964745

IUPAC5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccccn2)c1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)17-6-5-15(19(11-17)23(27,28)29)14-32(20-4-1-2-7-31-20)8-3-9-35-18-10-16(21(33)34)12-30-13-18/h1-2,4-7,10-13H,3,8-9,14H2,(H,33,34)
InChIKeyQVXFFWPGWPRMJV-UHFFFAOYSA-N
MW499.41 g/mol
LogP5.69
Rot. Bonds9

About 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid

5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid (PubChem CID 58964745) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid
PubChem CID58964745
Molecular FormulaC23H19F6N3O3
Molecular Weight499.41 g/mol
Exact Mass499.13
IUPAC Name5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccccn2)c1
InChIInChI=1S/C23H19F6N3O3/c24-22(25,26)17-6-5-15(19(11-17)23(27,28)29)14-32(20-4-1-2-7-31-20)8-3-9-35-18-10-16(21(33)34)12-30-13-18/h1-2,4-7,10-13H,3,8-9,14H2,(H,33,34)
InChIKeyQVXFFWPGWPRMJV-UHFFFAOYSA-N
XLogP5.69
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid (CID 58964745) is 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid is O=C(O)c1cncc(OCCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccccn2)c1.
What is the InChIKey of 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid?
The InChIKey is QVXFFWPGWPRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3/c24-22(25,26)17-6-5-15(19(11-17)23(27,28)29)14-32(20-4-1-2-7-31-20)8-3-9-35-18-10-16(21(33)34)12-30-13-18/h1-2,4-7,10-13H,3,8-9,14H2,(H,33,34).
What are the key properties of 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid?
5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid has a molecular weight of 499.41 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyridin-2-ylamino]propoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 58964745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).