N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide

C21H14Cl2FN3O3 — CID 59451459

IUPACN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)cn1
InChIInChI=1S/C21H14Cl2FN3O3/c1-29-18-5-3-14(11-26-18)21(28)27-10-13-2-4-17(23)20(19(13)24)30-16-7-12(9-25)6-15(22)8-16/h2-8,11H,10H2,1H3,(H,27,28)
InChIKeyMDEGRWIZWCKCIP-UHFFFAOYSA-N
MW446.27 g/mol
LogP5.13
Rot. Bonds6

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide (PubChem CID 59451459) has the molecular formula C21H14Cl2FN3O3 and a molecular weight of 446.27 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide
PubChem CID59451459
Molecular FormulaC21H14Cl2FN3O3
Molecular Weight446.27 g/mol
Exact Mass445.04
IUPAC NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)cn1
InChIInChI=1S/C21H14Cl2FN3O3/c1-29-18-5-3-14(11-26-18)21(28)27-10-13-2-4-17(23)20(19(13)24)30-16-7-12(9-25)6-15(22)8-16/h2-8,11H,10H2,1H3,(H,27,28)
InChIKeyMDEGRWIZWCKCIP-UHFFFAOYSA-N
XLogP5.13
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.27
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide (CID 59451459) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide is COc1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)cn1.
What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide?
The InChIKey is MDEGRWIZWCKCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN3O3/c1-29-18-5-3-14(11-26-18)21(28)27-10-13-2-4-17(23)20(19(13)24)30-16-7-12(9-25)6-15(22)8-16/h2-8,11H,10H2,1H3,(H,27,28).
What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide?
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-methoxypyridine-3-carboxamide has a molecular weight of 446.27 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 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]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 59451459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).