N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide

C21H16ClF2N3O4 — CID 160689602

IUPACN-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide
SMILESCOc1nc(Cl)ccc1Oc1ccc(C)c(F)c1C(=O)Nc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C21H16ClF2N3O4/c1-10-3-6-14(31-15-7-8-16(22)27-21(15)30-2)17(18(10)24)20(29)26-11-4-5-12(19(25)28)13(23)9-11/h3-9H,1-2H3,(H2,25,28)(H,26,29)
InChIKeyJOBDZJMXSDMTQB-UHFFFAOYSA-N
MW447.83 g/mol
LogP4.47
Rot. Bonds6

About N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide

N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide (PubChem CID 160689602) has the molecular formula C21H16ClF2N3O4 and a molecular weight of 447.83 g/mol. Its IUPAC name is N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide
PubChem CID160689602
Molecular FormulaC21H16ClF2N3O4
Molecular Weight447.83 g/mol
Exact Mass447.08
IUPAC NameN-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide
SMILESCOc1nc(Cl)ccc1Oc1ccc(C)c(F)c1C(=O)Nc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C21H16ClF2N3O4/c1-10-3-6-14(31-15-7-8-16(22)27-21(15)30-2)17(18(10)24)20(29)26-11-4-5-12(19(25)28)13(23)9-11/h3-9H,1-2H3,(H2,25,28)(H,26,29)
InChIKeyJOBDZJMXSDMTQB-UHFFFAOYSA-N
XLogP4.47
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-6-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 167370737
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406615
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406529
N-(3-carbamoyl-4-fluorophenyl)-2-fluoro-3-(fluoroamino)-6-[(6-methoxy-3-pyridinyl)oxy]benzamide
CID 137418848
4-[[4-chloro-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-3-methylbenzoyl]amino]pyridine-2-carboxamide
CID 154645130
N-(6-chloropyridazin-3-yl)-2,6-difluoro-3-methylbenzamide
CID 115871247
5-[[2-chloro-3-fluoro-6-(4-hydroxy-2-methoxyphenoxy)benzoyl]amino]pyridine-2-carboxamide
CID 163494304
5-chloro-2-fluoro-N-(4-methoxy-3-methylphenyl)benzamide
CID 61073474
methyl 5-[(6-chloropyridine-2-carbonyl)amino]-2-fluorobenzoate
CID 62235265
N-(3-fluoro-4-methoxyphenyl)-2,6-dimethoxybenzamide
CID 110776470
4-chloro-1-N-(3,4-dimethylphenyl)benzene-1,2-dicarboxamide
CID 70116493
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide (CID 160689602) is N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide is COc1nc(Cl)ccc1Oc1ccc(C)c(F)c1C(=O)Nc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide?
The InChIKey is JOBDZJMXSDMTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O4/c1-10-3-6-14(31-15-7-8-16(22)27-21(15)30-2)17(18(10)24)20(29)26-11-4-5-12(19(25)28)13(23)9-11/h3-9H,1-2H3,(H2,25,28)(H,26,29).
What are the key properties of N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide?
N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide has a molecular weight of 447.83 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoyl-3-fluorophenyl)-6-[(6-chloro-2-methoxy-3-pyridinyl)oxy]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 160689602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).