2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile

C20H18F3N5O3 — CID 73055409

IUPAC2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@H]1CN(c2ncc(C#N)cn2)C(=O)N1CC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O3/c1-12(2)16-10-28(18-25-8-13(7-24)9-26-18)19(30)27(16)11-17(29)14-4-3-5-15(6-14)31-20(21,22)23/h3-6,8-9,12,16H,10-11H2,1-2H3/t16-/m1/s1
InChIKeyQTEIUJQKYUALMI-MRXNPFEDSA-N
MW433.39 g/mol
LogP3.40
Rot. Bonds6

About 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile

2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 73055409) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID73055409
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@H]1CN(c2ncc(C#N)cn2)C(=O)N1CC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O3/c1-12(2)16-10-28(18-25-8-13(7-24)9-26-18)19(30)27(16)11-17(29)14-4-3-5-15(6-14)31-20(21,22)23/h3-6,8-9,12,16H,10-11H2,1-2H3/t16-/m1/s1
InChIKeyQTEIUJQKYUALMI-MRXNPFEDSA-N
XLogP3.40
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(4R)-3-[2-(3-ethoxyphenyl)-2-oxoethyl]-4-[(1S)-1-fluoropropyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidin-2-one
CID 73054572
(4S)-3-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]-4-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one
CID 157262734
6-[2-oxo-3-[(5S)-2-oxo-5-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]propyl]pyridine-3-carbonitrile
CID 159019886
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
3-[3-(3-methylphenyl)-2-oxopropyl]-4-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one
CID 159192742
5-hydroxy-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 130091817
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-cyclohexyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971407
2-[(5S)-2-oxo-5-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]-N-(3-sulfamoylphenyl)acetamide
CID 90321896

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile (CID 73055409) is 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile is CC(C)[C@H]1CN(c2ncc(C#N)cn2)C(=O)N1CC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is QTEIUJQKYUALMI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-12(2)16-10-28(18-25-8-13(7-24)9-26-18)19(30)27(16)11-17(29)14-4-3-5-15(6-14)31-20(21,22)23/h3-6,8-9,12,16H,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile?
2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 433.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-oxo-3-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]-4-propan-2-ylimidazolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 73055409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).