6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

C21H18ClFN2O4 — CID 87158205

IUPAC6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESO=C(NC(CO)CO)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(Cl)n1
InChIInChI=1S/C21H18ClFN2O4/c22-20-10-14(9-19(25-20)21(28)24-16(11-26)12-27)13-1-5-17(6-2-13)29-18-7-3-15(23)4-8-18/h1-10,16,26-27H,11-12H2,(H,24,28)
InChIKeyCSDQLCMCZACGLW-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.42
Rot. Bonds7

About 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (PubChem CID 87158205) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
PubChem CID87158205
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Name6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESO=C(NC(CO)CO)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(Cl)n1
InChIInChI=1S/C21H18ClFN2O4/c22-20-10-14(9-19(25-20)21(28)24-16(11-26)12-27)13-1-5-17(6-2-13)29-18-7-3-15(23)4-8-18/h1-10,16,26-27H,11-12H2,(H,24,28)
InChIKeyCSDQLCMCZACGLW-UHFFFAOYSA-N
XLogP3.42
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.42
H-Bond Donors ≤ 53
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 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (CID 87158205) is 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is O=C(NC(CO)CO)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(Cl)n1.
What is the InChIKey of 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is CSDQLCMCZACGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c22-20-10-14(9-19(25-20)21(28)24-16(11-26)12-27)13-1-5-17(6-2-13)29-18-7-3-15(23)4-8-18/h1-10,16,26-27H,11-12H2,(H,24,28).
What are the key properties of 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,3-dihydroxypropan-2-yl)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 87158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).