methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate

C15H15F6NO3 — CID 78878012

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H15F6NO3/c1-8(2)22(7-12(23)25-3)13(24)9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h4-6,8H,7H2,1-3H3
InChIKeyNQLUHMFVKXPGQQ-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.75
Rot. Bonds4

About methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate (PubChem CID 78878012) has the molecular formula C15H15F6NO3 and a molecular weight of 371.28 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate
PubChem CID78878012
Molecular FormulaC15H15F6NO3
Molecular Weight371.28 g/mol
Exact Mass371.10
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H15F6NO3/c1-8(2)22(7-12(23)25-3)13(24)9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h4-6,8H,7H2,1-3H3
InChIKeyNQLUHMFVKXPGQQ-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-fluoro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 54942287
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 2-[(5-hydroxypyridine-3-carbonyl)-propan-2-ylamino]acetate
CID 63850866
methyl 2-[(4-chloro-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 103876685
methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55133439
methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995
methyl 2-[[3-(difluoromethoxy)benzoyl]-propan-2-ylamino]acetate
CID 60767021
methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
methyl 2-[propan-2-yl(pyridazine-4-carbonyl)amino]acetate
CID 112706645
methyl 2-[(4-amino-3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 104782581
methyl 2-[(1-methyl-2-oxopyridine-4-carbonyl)-propan-2-ylamino]acetate
CID 54941998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate (CID 78878012) is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate?
The InChIKey is NQLUHMFVKXPGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO3/c1-8(2)22(7-12(23)25-3)13(24)9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate?
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate has a molecular weight of 371.28 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 78878012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).