N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H13Cl2F4N3O4 — CID 87468943

IUPACN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cccnc3)c2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H12Cl2FN3O2.C2HF3O2/c21-15-6-12(9-24)7-16(8-15)28-19-17(22)4-3-13(18(19)23)11-26-20(27)14-2-1-5-25-10-14;3-2(4,5)1(6)7/h1-8,10H,11H2,(H,26,27);(H,6,7)
InChIKeyOXGDDSXNZMAMPD-UHFFFAOYSA-N
MW530.26 g/mol
LogP5.75
Rot. Bonds5

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87468943) has the molecular formula C22H13Cl2F4N3O4 and a molecular weight of 530.26 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87468943
Molecular FormulaC22H13Cl2F4N3O4
Molecular Weight530.26 g/mol
Exact Mass529.02
IUPAC NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cccnc3)c2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H12Cl2FN3O2.C2HF3O2/c21-15-6-12(9-24)7-16(8-15)28-19-17(22)4-3-13(18(19)23)11-26-20(27)14-2-1-5-25-10-14;3-2(4,5)1(6)7/h1-8,10H,11H2,(H,26,27);(H,6,7)
InChIKeyOXGDDSXNZMAMPD-UHFFFAOYSA-N
XLogP5.75
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.26
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 59451534
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589400
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 86644904
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1-(2-hydroxyethyl)imidazole-2-carboxamide
CID 70937043
5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589360

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 87468943) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cccnc3)c2F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OXGDDSXNZMAMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O2.C2HF3O2/c21-15-6-12(9-24)7-16(8-15)28-19-17(22)4-3-13(18(19)23)11-26-20(27)14-2-1-5-25-10-14;3-2(4,5)1(6)7/h1-8,10H,11H2,(H,26,27);(H,6,7).
What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.26 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87468943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).