methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate

C19H17ClF3NO5 — CID 57421267

IUPACmethyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)C(O)(c2ccnc(C(=O)OC)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H17ClF3NO5/c1-10(13-5-4-11(8-14(13)20)16(25)28-2)18(27,19(21,22)23)12-6-7-24-15(9-12)17(26)29-3/h4-10,27H,1-3H3
InChIKeyAAHFYBIWTZHJBP-UHFFFAOYSA-N
MW431.79 g/mol
LogP3.86
Rot. Bonds5

About methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate

methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate (PubChem CID 57421267) has the molecular formula C19H17ClF3NO5 and a molecular weight of 431.79 g/mol. Its IUPAC name is methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate
PubChem CID57421267
Molecular FormulaC19H17ClF3NO5
Molecular Weight431.79 g/mol
Exact Mass431.07
IUPAC Namemethyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)C(O)(c2ccnc(C(=O)OC)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H17ClF3NO5/c1-10(13-5-4-11(8-14(13)20)16(25)28-2)18(27,19(21,22)23)12-6-7-24-15(9-12)17(26)29-3/h4-10,27H,1-3H3
InChIKeyAAHFYBIWTZHJBP-UHFFFAOYSA-N
XLogP3.86
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate (CID 57421267) is methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate is COC(=O)c1ccc(C(C)C(O)(c2ccnc(C(=O)OC)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate?
The InChIKey is AAHFYBIWTZHJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO5/c1-10(13-5-4-11(8-14(13)20)16(25)28-2)18(27,19(21,22)23)12-6-7-24-15(9-12)17(26)29-3/h4-10,27H,1-3H3.
What are the key properties of methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate?
methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate has a molecular weight of 431.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-chloro-4-methoxycarbonylphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 57421267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).