[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

C19H18F3NO5 — CID 7373431

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO5/c1-12(17(24)23-11-13-3-7-15(26-2)8-4-13)27-18(25)14-5-9-16(10-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeySMDMRFSWUHAKQR-GFCCVEGCSA-N
MW397.35 g/mol
LogP3.46
Rot. Bonds7

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 7373431) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID7373431
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO5/c1-12(17(24)23-11-13-3-7-15(26-2)8-4-13)27-18(25)14-5-9-16(10-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeySMDMRFSWUHAKQR-GFCCVEGCSA-N
XLogP3.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958469
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
2-(4-fluorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 46420429
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (CID 7373431) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is SMDMRFSWUHAKQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-12(17(24)23-11-13-3-7-15(26-2)8-4-13)27-18(25)14-5-9-16(10-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 397.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 7373431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).