[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate

C21H13Cl2F5N2O3 — CID 88857410

IUPAC[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccc(C(F)(F)F)cc3)c(Cl)c(N)c2F)c1F
InChIInChI=1S/C21H13Cl2F5N2O3/c1-32-19-12(22)7-6-11(14(19)24)17-15(25)16(29)13(23)18(30-17)20(31)33-8-9-2-4-10(5-3-9)21(26,27)28/h2-7H,8H2,1H3,(H2,29,30)
InChIKeyRNHJKPYAPCKDRS-UHFFFAOYSA-N
MW507.24 g/mol
LogP6.30
Rot. Bonds5

About [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate

[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate (PubChem CID 88857410) has the molecular formula C21H13Cl2F5N2O3 and a molecular weight of 507.24 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
PubChem CID88857410
Molecular FormulaC21H13Cl2F5N2O3
Molecular Weight507.24 g/mol
Exact Mass506.02
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)OCc3ccc(C(F)(F)F)cc3)c(Cl)c(N)c2F)c1F
InChIInChI=1S/C21H13Cl2F5N2O3/c1-32-19-12(22)7-6-11(14(19)24)17-15(25)16(29)13(23)18(30-17)20(31)33-8-9-2-4-10(5-3-9)21(26,27)28/h2-7H,8H2,1H3,(H2,29,30)
InChIKeyRNHJKPYAPCKDRS-UHFFFAOYSA-N
XLogP6.30
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.24
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate (CID 88857410) is [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate is COc1c(Cl)ccc(-c2nc(C(=O)OCc3ccc(C(F)(F)F)cc3)c(Cl)c(N)c2F)c1F.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is RNHJKPYAPCKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F5N2O3/c1-32-19-12(22)7-6-11(14(19)24)17-15(25)16(29)13(23)18(30-17)20(31)33-8-9-2-4-10(5-3-9)21(26,27)28/h2-7H,8H2,1H3,(H2,29,30).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 507.24 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 88857410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).