5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H21ClF5N5O4 — CID 88663580

IUPAC5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(Cn2ncnc2N)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C22H21ClF5N5O4/c1-9(2)37-20(35)16-13(7-33-21(29)30-8-31-33)32-12(6-24)15(19(34)36-3)17(16)14-11(25)5-4-10(23)18(14)22(26,27)28/h4-5,8-9,17,32H,6-7H2,1-3H3,(H2,29,30,31)
InChIKeyOXKJULBSMVQUPW-UHFFFAOYSA-N
MW549.88 g/mol
LogP3.66
Rot. Bonds7

About 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88663580) has the molecular formula C22H21ClF5N5O4 and a molecular weight of 549.88 g/mol. Its IUPAC name is 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88663580
Molecular FormulaC22H21ClF5N5O4
Molecular Weight549.88 g/mol
Exact Mass549.12
IUPAC Name5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(Cn2ncnc2N)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C22H21ClF5N5O4/c1-9(2)37-20(35)16-13(7-33-21(29)30-8-31-33)32-12(6-24)15(19(34)36-3)17(16)14-11(25)5-4-10(23)18(14)22(26,27)28/h4-5,8-9,17,32H,6-7H2,1-3H3,(H2,29,30,31)
InChIKeyOXKJULBSMVQUPW-UHFFFAOYSA-N
XLogP3.66
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.88
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 88663580) is 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CF)NC(Cn2ncnc2N)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OXKJULBSMVQUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N5O4/c1-9(2)37-20(35)16-13(7-33-21(29)30-8-31-33)32-12(6-24)15(19(34)36-3)17(16)14-11(25)5-4-10(23)18(14)22(26,27)28/h4-5,8-9,17,32H,6-7H2,1-3H3,(H2,29,30,31).
What are the key properties of 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 549.88 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88663580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).