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PJLCZGFOODTIPN-UHFFFAOYSA-N

C20H12ClF4N3O3 — CID 154645224

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[2-(3-chloro-4-fluorophenoxy)-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)c(Cl)c2)ccn1
InChIInChI=1S/C20H12ClF4N3O3/c21-14-9-12(2-4-15(14)22)31-17-7-10(20(23,24)25)1-3-13(17)19(30)28-11-5-6-27-16(8-11)18(26)29/h1-9H,(H2,26,29)(H,27,28,30)
InChIKeyPJLCZGFOODTIPN-UHFFFAOYSA-N
MW453.78 g/mol
LogP5.04
Rot. Bonds5

About PJLCZGFOODTIPN-UHFFFAOYSA-N

PJLCZGFOODTIPN-UHFFFAOYSA-N (PubChem CID 154645224) has the molecular formula C20H12ClF4N3O3 and a molecular weight of 453.78 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-fluorophenoxy)-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NamePJLCZGFOODTIPN-UHFFFAOYSA-N
PubChem CID154645224
Molecular FormulaC20H12ClF4N3O3
Molecular Weight453.78 g/mol
Exact Mass453.05
IUPAC Name4-[[2-(3-chloro-4-fluorophenoxy)-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)c(Cl)c2)ccn1
InChIInChI=1S/C20H12ClF4N3O3/c21-14-9-12(2-4-15(14)22)31-17-7-10(20(23,24)25)1-3-13(17)19(30)28-11-5-6-27-16(8-11)18(26)29/h1-9H,(H2,26,29)(H,27,28,30)
InChIKeyPJLCZGFOODTIPN-UHFFFAOYSA-N
XLogP5.04
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of PJLCZGFOODTIPN-UHFFFAOYSA-N?
The IUPAC name of PJLCZGFOODTIPN-UHFFFAOYSA-N (CID 154645224) is 4-[[2-(3-chloro-4-fluorophenoxy)-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for PJLCZGFOODTIPN-UHFFFAOYSA-N?
The canonical SMILES for PJLCZGFOODTIPN-UHFFFAOYSA-N is NC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)c(Cl)c2)ccn1.
What is the InChIKey of PJLCZGFOODTIPN-UHFFFAOYSA-N?
The InChIKey is PJLCZGFOODTIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O3/c21-14-9-12(2-4-15(14)22)31-17-7-10(20(23,24)25)1-3-13(17)19(30)28-11-5-6-27-16(8-11)18(26)29/h1-9H,(H2,26,29)(H,27,28,30).
What are the key properties of PJLCZGFOODTIPN-UHFFFAOYSA-N?
PJLCZGFOODTIPN-UHFFFAOYSA-N has a molecular weight of 453.78 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for PJLCZGFOODTIPN-UHFFFAOYSA-N is sourced from PubChem (CID 154645224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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