(2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C20H13Cl2F3N2O2 — CID 174502037

IUPAC(2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESNc1ncc(-c2ccccc2C(F)(F)F)cc1C(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl2F3N2O2/c21-16-6-3-7-17(22)14(16)10-29-19(28)13-8-11(9-27-18(13)26)12-4-1-2-5-15(12)20(23,24)25/h1-9H,10H2,(H2,26,27)
InChIKeyVQHOEOGXANBXIP-UHFFFAOYSA-N
MW441.24 g/mol
LogP6.01
Rot. Bonds4

About (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate

(2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 174502037) has the molecular formula C20H13Cl2F3N2O2 and a molecular weight of 441.24 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID174502037
Molecular FormulaC20H13Cl2F3N2O2
Molecular Weight441.24 g/mol
Exact Mass440.03
IUPAC Name(2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESNc1ncc(-c2ccccc2C(F)(F)F)cc1C(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl2F3N2O2/c21-16-6-3-7-17(22)14(16)10-29-19(28)13-8-11(9-27-18(13)26)12-4-1-2-5-15(12)20(23,24)25/h1-9H,10H2,(H2,26,27)
InChIKeyVQHOEOGXANBXIP-UHFFFAOYSA-N
XLogP6.01
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 174502037) is (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate is Nc1ncc(-c2ccccc2C(F)(F)F)cc1C(=O)OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is VQHOEOGXANBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O2/c21-16-6-3-7-17(22)14(16)10-29-19(28)13-8-11(9-27-18(13)26)12-4-1-2-5-15(12)20(23,24)25/h1-9H,10H2,(H2,26,27).
What are the key properties of (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
(2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 441.24 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 2-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 174502037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).