[(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C22H21F6N3O5 — CID 138554329

IUPAC[(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCO[C@@H]1[C@@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)N(c2cc(C(F)(F)F)ccn2)C(=O)N1C
InChIInChI=1S/C22H21F6N3O5/c1-4-35-16-17(31(19(33)30(16)2)15-12-14(10-11-29-15)21(23,24)25)36-18(32)20(34-3,22(26,27)28)13-8-6-5-7-9-13/h5-12,16-17H,4H2,1-3H3/t16-,17-,20?/m1/s1
InChIKeyPNSAMYHOWJWIHF-LGJCEAAXSA-N
MW521.41 g/mol
LogP4.31
Rot. Bonds7

About [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 138554329) has the molecular formula C22H21F6N3O5 and a molecular weight of 521.41 g/mol. Its IUPAC name is [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID138554329
Molecular FormulaC22H21F6N3O5
Molecular Weight521.41 g/mol
Exact Mass521.14
IUPAC Name[(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCO[C@@H]1[C@@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)N(c2cc(C(F)(F)F)ccn2)C(=O)N1C
InChIInChI=1S/C22H21F6N3O5/c1-4-35-16-17(31(19(33)30(16)2)15-12-14(10-11-29-15)21(23,24)25)36-18(32)20(34-3,22(26,27)28)13-8-6-5-7-9-13/h5-12,16-17H,4H2,1-3H3/t16-,17-,20?/m1/s1
InChIKeyPNSAMYHOWJWIHF-LGJCEAAXSA-N
XLogP4.31
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 2-phenylacetate
CID 166955525
(4R,5R)-5-ethoxy-4-hydroxy-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one
CID 135130164
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
1-[4-(2-fluoropropan-2-yl)-2-pyridinyl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;propane
CID 144825969
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
(4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
CID 155073774
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102304353
(4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
CID 155073765
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 138554329) is [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCO[C@@H]1[C@@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)N(c2cc(C(F)(F)F)ccn2)C(=O)N1C.
What is the InChIKey of [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PNSAMYHOWJWIHF-LGJCEAAXSA-N. The full InChI is InChI=1S/C22H21F6N3O5/c1-4-35-16-17(31(19(33)30(16)2)15-12-14(10-11-29-15)21(23,24)25)36-18(32)20(34-3,22(26,27)28)13-8-6-5-7-9-13/h5-12,16-17H,4H2,1-3H3/t16-,17-,20?/m1/s1.
What are the key properties of [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 521.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-ethoxy-1-methyl-2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 138554329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).