5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid

C22H17Cl2F3N2O4 — CID 59508664

IUPAC5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(Oc3ccc(C(=O)O)nc3)cc2Cl)C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C22H17Cl2F3N2O4/c1-11-7-13(8-19(24)29-11)21(32,22(25,26)27)12(2)16-5-3-14(9-17(16)23)33-15-4-6-18(20(30)31)28-10-15/h3-10,12,32H,1-2H3,(H,30,31)
InChIKeyQKSVZXZRPTXICO-UHFFFAOYSA-N
MW501.29 g/mol
LogP6.14
Rot. Bonds6

About 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid

5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 59508664) has the molecular formula C22H17Cl2F3N2O4 and a molecular weight of 501.29 g/mol. Its IUPAC name is 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
PubChem CID59508664
Molecular FormulaC22H17Cl2F3N2O4
Molecular Weight501.29 g/mol
Exact Mass500.05
IUPAC Name5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(Oc3ccc(C(=O)O)nc3)cc2Cl)C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C22H17Cl2F3N2O4/c1-11-7-13(8-19(24)29-11)21(32,22(25,26)27)12(2)16-5-3-14(9-17(16)23)33-15-4-6-18(20(30)31)28-10-15/h3-10,12,32H,1-2H3,(H,30,31)
InChIKeyQKSVZXZRPTXICO-UHFFFAOYSA-N
XLogP6.14
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.29
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid (CID 59508664) is 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid is Cc1cc(C(O)(C(C)c2ccc(Oc3ccc(C(=O)O)nc3)cc2Cl)C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is QKSVZXZRPTXICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O4/c1-11-7-13(8-19(24)29-11)21(32,22(25,26)27)12(2)16-5-3-14(9-17(16)23)33-15-4-6-18(20(30)31)28-10-15/h3-10,12,32H,1-2H3,(H,30,31).
What are the key properties of 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid?
5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 501.29 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[3-(2-chloro-6-methyl-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 59508664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).