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

C21H21F3N2O4 — CID 11604201

IUPACmethyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-13(26-18(27)11-21(22,23)24)19(28)25-12-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20(29)30-2/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H,26,27)/t13-/m1/s1
InChIKeyFJRMPKGHJIYTNT-CYBMUJFWSA-N
MW422.40 g/mol
LogP3.21
Rot. Bonds7

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

methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate (PubChem CID 11604201) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
PubChem CID11604201
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namemethyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-13(26-18(27)11-21(22,23)24)19(28)25-12-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20(29)30-2/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H,26,27)/t13-/m1/s1
InChIKeyFJRMPKGHJIYTNT-CYBMUJFWSA-N
XLogP3.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate (CID 11604201) is methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
The InChIKey is FJRMPKGHJIYTNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-13(26-18(27)11-21(22,23)24)19(28)25-12-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20(29)30-2/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H,26,27)/t13-/m1/s1.
What are the key properties of methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate has a molecular weight of 422.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[(2R)-2-(3,3,3-trifluoropropanoylamino)propanoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11604201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).