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

C24H22F3N3O3 — CID 71456247

IUPACmethyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N3O3/c1-15-11-12-28-22(21(15)30-20(31)13-24(25,26)27)29-14-16-7-9-17(10-8-16)18-5-3-4-6-19(18)23(32)33-2/h3-12H,13-14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyPSFPVZKHQHEISC-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.35
Rot. Bonds7

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

methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 71456247) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID71456247
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Namemethyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N3O3/c1-15-11-12-28-22(21(15)30-20(31)13-24(25,26)27)29-14-16-7-9-17(10-8-16)18-5-3-4-6-19(18)23(32)33-2/h3-12H,13-14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyPSFPVZKHQHEISC-UHFFFAOYSA-N
XLogP5.35
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 71456247) is methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is PSFPVZKHQHEISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-15-11-12-28-22(21(15)30-20(31)13-24(25,26)27)29-14-16-7-9-17(10-8-16)18-5-3-4-6-19(18)23(32)33-2/h3-12H,13-14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 457.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 71456247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).