tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate

C30H29ClF3N3O5 — CID 86645369

IUPACtert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C30H29ClF3N3O5/c1-29(2,3)42-27(39)16-35-26(38)18-36-17-25(19-5-4-6-20(15-19)30(32,33)34)37(28(36)40)22-9-13-24(14-10-22)41-23-11-7-21(31)8-12-23/h4-15,25H,16-18H2,1-3H3,(H,35,38)
InChIKeyIPIJKYDBRNQTJC-UHFFFAOYSA-N
MW604.03 g/mol
LogP6.59
Rot. Bonds8

About tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate

tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate (PubChem CID 86645369) has the molecular formula C30H29ClF3N3O5 and a molecular weight of 604.03 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate
PubChem CID86645369
Molecular FormulaC30H29ClF3N3O5
Molecular Weight604.03 g/mol
Exact Mass603.17
IUPAC Nametert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C30H29ClF3N3O5/c1-29(2,3)42-27(39)16-35-26(38)18-36-17-25(19-5-4-6-20(15-19)30(32,33)34)37(28(36)40)22-9-13-24(14-10-22)41-23-11-7-21(31)8-12-23/h4-15,25H,16-18H2,1-3H3,(H,35,38)
InChIKeyIPIJKYDBRNQTJC-UHFFFAOYSA-N
XLogP6.59
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.03
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 59486067
2-[3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-propylacetamide
CID 68703664
3-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]propanamide
CID 59485935
3-[4-(4-chlorophenoxy)phenyl]-1-(3-nitrosopropyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 143702820
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705698
3-(4-chlorophenyl)-1-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68704352
3-[[3-(4-chlorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-1,2-oxazole-5-carboxylate
CID 154064021
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705803
(3S,5R)-1-[4-(4-chlorophenoxy)phenyl]-3-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 59485752
(4S)-3-(4-chlorophenyl)-1-[3-[4-[hydroxy(methyl)amino]piperazin-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 162599914
3-(4-chlorophenyl)-1-[3-(3-methylpyrrolidin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 143702907
1-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-methylidene-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]piperidine
CID 89265398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate (CID 86645369) is tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)CN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate?
The InChIKey is IPIJKYDBRNQTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O5/c1-29(2,3)42-27(39)16-35-26(38)18-36-17-25(19-5-4-6-20(15-19)30(32,33)34)37(28(36)40)22-9-13-24(14-10-22)41-23-11-7-21(31)8-12-23/h4-15,25H,16-18H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate?
tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate has a molecular weight of 604.03 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 86645369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).