N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane

C22H20ClF4N3O2 — CID 156722546

IUPACN-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.Cc1ccc(-c2cc(O)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)nc1
InChIInChI=1S/C19H15ClFN3O2.C3H5F3/c1-10-3-4-15(23-9-10)12-8-16(25)13(7-14(12)21)19(26)24-17-11(2)5-6-22-18(17)20;1-2-3(4,5)6/h3-9,25H,1-2H3,(H,24,26);2H2,1H3
InChIKeyIOPZCXVPAOQSBX-UHFFFAOYSA-N
MW469.87 g/mol
LogP6.47
Rot. Bonds3

About N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane

N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane (PubChem CID 156722546) has the molecular formula C22H20ClF4N3O2 and a molecular weight of 469.87 g/mol. Its IUPAC name is N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane
PubChem CID156722546
Molecular FormulaC22H20ClF4N3O2
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC NameN-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.Cc1ccc(-c2cc(O)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)nc1
InChIInChI=1S/C19H15ClFN3O2.C3H5F3/c1-10-3-4-15(23-9-10)12-8-16(25)13(7-14(12)21)19(26)24-17-11(2)5-6-22-18(17)20;1-2-3(4,5)6/h3-9,25H,1-2H3,(H,24,26);2H2,1H3
InChIKeyIOPZCXVPAOQSBX-UHFFFAOYSA-N
XLogP6.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane?
The IUPAC name of N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane (CID 156722546) is N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane.
What is the SMILES notation for N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane?
The canonical SMILES for N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane is CCC(F)(F)F.Cc1ccc(-c2cc(O)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)nc1.
What is the InChIKey of N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane?
The InChIKey is IOPZCXVPAOQSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2.C3H5F3/c1-10-3-4-15(23-9-10)12-8-16(25)13(7-14(12)21)19(26)24-17-11(2)5-6-22-18(17)20;1-2-3(4,5)6/h3-9,25H,1-2H3,(H,24,26);2H2,1H3.
What are the key properties of N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane?
N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane has a molecular weight of 469.87 g/mol, XLogP of 6.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane is sourced from PubChem (CID 156722546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).