methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate

C23H20F3N3O3 — CID 10388673

IUPACmethyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3O3/c1-32-22(31)18-6-3-2-5-17(18)16-10-8-15(9-11-16)14-28-21-19(7-4-12-27-21)29-20(30)13-23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyKHOQTIOVNITGFA-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.04
Rot. Bonds7

About methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 10388673) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID10388673
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Namemethyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3O3/c1-32-22(31)18-6-3-2-5-17(18)16-10-8-15(9-11-16)14-28-21-19(7-4-12-27-21)29-20(30)13-23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyKHOQTIOVNITGFA-UHFFFAOYSA-N
XLogP5.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 10388673) is methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is KHOQTIOVNITGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-32-22(31)18-6-3-2-5-17(18)16-10-8-15(9-11-16)14-28-21-19(7-4-12-27-21)29-20(30)13-23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 443.43 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 10388673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).