5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid

C20H13ClF3N3O4 — CID 67280524

IUPAC5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cnc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C20H13ClF3N3O4/c21-14-3-1-11(2-4-14)16-6-15(9-26-18(16)31-10-20(22,23)24)27-17(28)12-5-13(19(29)30)8-25-7-12/h1-9H,10H2,(H,27,28)(H,29,30)
InChIKeyROKWQZCSGRFUMO-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.69
Rot. Bonds6

About 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid

5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 67280524) has the molecular formula C20H13ClF3N3O4 and a molecular weight of 451.79 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID67280524
Molecular FormulaC20H13ClF3N3O4
Molecular Weight451.79 g/mol
Exact Mass451.05
IUPAC Name5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cnc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C20H13ClF3N3O4/c21-14-3-1-11(2-4-14)16-6-15(9-26-18(16)31-10-20(22,23)24)27-17(28)12-5-13(19(29)30)8-25-7-12/h1-9H,10H2,(H,27,28)(H,29,30)
InChIKeyROKWQZCSGRFUMO-UHFFFAOYSA-N
XLogP4.69
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 121433854
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-methylfuran-2-carboxamide
CID 56961282
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 56961283
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-methylpyridine-3-carboxamide
CID 56961607
(2E)-N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-methoxyiminopropanamide
CID 56961894
1,2-oxazol-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 121433829
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone
CID 149147838
5-(4-chlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 71294012
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone
CID 149327782
N-[5-(3-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-thiazole-5-carboxamide
CID 56961779
5-(4-chlorophenyl)-N-[(1S,2R)-2-hydroxycyclohexyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 67971298
5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 11952383

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid (CID 67280524) is 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(C(=O)Nc2cnc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is ROKWQZCSGRFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O4/c21-14-3-1-11(2-4-14)16-6-15(9-26-18(16)31-10-20(22,23)24)27-17(28)12-5-13(19(29)30)8-25-7-12/h1-9H,10H2,(H,27,28)(H,29,30).
What are the key properties of 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 451.79 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67280524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).