(4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one

C21H22F4N4O3 — CID 73054572

IUPAC(4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one
SMILESCCOc1cccc(C(=O)CN2C(=O)N(c3ncc(C(F)(F)F)cn3)C[C@@H]2[C@@H](F)CC)c1
InChIInChI=1S/C21H22F4N4O3/c1-3-16(22)17-11-29(19-26-9-14(10-27-19)21(23,24)25)20(31)28(17)12-18(30)13-6-5-7-15(8-13)32-4-2/h5-10,16-17H,3-4,11-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyCTXMAAACHFKHTJ-DLBZAZTESA-N
MW454.42 g/mol
LogP4.14
Rot. Bonds8

About (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one

(4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one (PubChem CID 73054572) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one
PubChem CID73054572
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name(4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one
SMILESCCOc1cccc(C(=O)CN2C(=O)N(c3ncc(C(F)(F)F)cn3)C[C@@H]2[C@@H](F)CC)c1
InChIInChI=1S/C21H22F4N4O3/c1-3-16(22)17-11-29(19-26-9-14(10-27-19)21(23,24)25)20(31)28(17)12-18(30)13-6-5-7-15(8-13)32-4-2/h5-10,16-17H,3-4,11-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyCTXMAAACHFKHTJ-DLBZAZTESA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-(5-chloropyrimidin-2-yl)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-propan-2-ylimidazolidin-2-one
CID 73055118
2-[(5S)-5-[(2S)-butan-2-yl]-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 90321931
(4R)-1-(5-chloropyrimidin-2-yl)-4-[(1S)-1-fluoropropyl]-3-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]imidazolidin-2-one
CID 159231276
2-[(5R)-5-[(1S)-1-fluoropropyl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 90321801
2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid
CID 140625313
(4S)-3-[3-(4-cyclopropyl-2-pyridinyl)-2-oxopropyl]-1-(5-ethoxypyrimidin-2-yl)-4-propan-2-ylimidazolidin-2-one
CID 160861251
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 16822243
3-(3-ethoxyphenyl)-3-oxopropanal
CID 55266464
2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-(4-ethyl-2-pyridinyl)acetamide
CID 90321848
N-[3,5-bis(trifluoromethyl)phenyl]-3-ethoxybenzamide
CID 1371534
5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile
CID 157083720
3-ethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55945762

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one?
The IUPAC name of (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one (CID 73054572) is (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one?
The canonical SMILES for (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one is CCOc1cccc(C(=O)CN2C(=O)N(c3ncc(C(F)(F)F)cn3)C[C@@H]2[C@@H](F)CC)c1.
What is the InChIKey of (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one?
The InChIKey is CTXMAAACHFKHTJ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-3-16(22)17-11-29(19-26-9-14(10-27-19)21(23,24)25)20(31)28(17)12-18(30)13-6-5-7-15(8-13)32-4-2/h5-10,16-17H,3-4,11-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one?
(4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one has a molecular weight of 454.42 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one is sourced from PubChem (CID 73054572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).