(5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C28H22ClF3N4O3 — CID 69044445

IUPAC(5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCOc1ccc(C[C@]2(c3cccc(C(F)(F)F)c3)CNC(=O)N2c2cnc(Oc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C28H22ClF3N4O3/c1-38-22-9-5-18(6-10-22)14-27(19-3-2-4-20(13-19)28(30,31)32)17-35-26(37)36(27)24-15-34-25(16-33-24)39-23-11-7-21(29)8-12-23/h2-13,15-16H,14,17H2,1H3,(H,35,37)/t27-/m1/s1
InChIKeyLJFVFFYJQKVILP-HHHXNRCGSA-N
MW554.96 g/mol
LogP6.62
Rot. Bonds7

About (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

(5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 69044445) has the molecular formula C28H22ClF3N4O3 and a molecular weight of 554.96 g/mol. Its IUPAC name is (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID69044445
Molecular FormulaC28H22ClF3N4O3
Molecular Weight554.96 g/mol
Exact Mass554.13
IUPAC Name(5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCOc1ccc(C[C@]2(c3cccc(C(F)(F)F)c3)CNC(=O)N2c2cnc(Oc3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C28H22ClF3N4O3/c1-38-22-9-5-18(6-10-22)14-27(19-3-2-4-20(13-19)28(30,31)32)17-35-26(37)36(27)24-15-34-25(16-33-24)39-23-11-7-21(29)8-12-23/h2-13,15-16H,14,17H2,1H3,(H,35,37)/t27-/m1/s1
InChIKeyLJFVFFYJQKVILP-HHHXNRCGSA-N
XLogP6.62
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chlorophenoxy)phenyl]-5-[(2-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 69048226
5-(2-aminoethyl)-1-[4-(4-chlorophenoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 69047570
(4S)-3-[5-(4-chlorophenoxy)pyrazin-2-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59485882
(4S,5R)-3-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59485828
2-(2-chloroacetyl)-3-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 87721643
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705698
N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590
1-[5-[2-(4-chlorophenoxy)phenyl]pyrazin-2-yl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 69048368
4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 93296909
1-[[3-[4-(4-chlorophenoxy)phenyl]-4-methoxyphenyl]methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 69045082
2-chloro-6-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyridine
CID 102715155
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1476297

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 69044445) is (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is COc1ccc(C[C@]2(c3cccc(C(F)(F)F)c3)CNC(=O)N2c2cnc(Oc3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is LJFVFFYJQKVILP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H22ClF3N4O3/c1-38-22-9-5-18(6-10-22)14-27(19-3-2-4-20(13-19)28(30,31)32)17-35-26(37)36(27)24-15-34-25(16-33-24)39-23-11-7-21(29)8-12-23/h2-13,15-16H,14,17H2,1H3,(H,35,37)/t27-/m1/s1.
What are the key properties of (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
(5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 554.96 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[5-(4-chlorophenoxy)pyrazin-2-yl]-5-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 69044445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).