tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate

C21H18Cl2F5N5O4 — CID 168966846

IUPACtert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)nc(Cl)n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C21H18Cl2F5N5O4/c1-20(2,3)37-19(36)32-8-11(16(34)31(4)10-6-5-9(24)14(22)15(10)25)33(18(32)35)13-7-12(21(26,27)28)29-17(23)30-13/h5-7,11H,8H2,1-4H3/t11-/m0/s1
InChIKeyNOAFWCAJDZGDDB-NSHDSACASA-N
MW570.30 g/mol
LogP5.29
Rot. Bonds3

About tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 168966846) has the molecular formula C21H18Cl2F5N5O4 and a molecular weight of 570.30 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate
PubChem CID168966846
Molecular FormulaC21H18Cl2F5N5O4
Molecular Weight570.30 g/mol
Exact Mass569.07
IUPAC Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)nc(Cl)n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C21H18Cl2F5N5O4/c1-20(2,3)37-19(36)32-8-11(16(34)31(4)10-6-5-9(24)14(22)15(10)25)33(18(32)35)13-7-12(21(26,27)28)29-17(23)30-13/h5-7,11H,8H2,1-4H3/t11-/m0/s1
InChIKeyNOAFWCAJDZGDDB-NSHDSACASA-N
XLogP5.29
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid
CID 174051016
(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide
CID 168966897
(4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 165157834
1-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 176826369
(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 169080945
tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide
CID 167685956
tert-butyl (3S,5S)-5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-hydroxy-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 169100965
(4S)-N-(3-chloro-4-fluorophenyl)-1-[3-(dimethylamino)propyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 169080939
N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 165157825
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate
CID 170257892
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate (CID 168966846) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1cc(C(F)(F)F)nc(Cl)n1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is NOAFWCAJDZGDDB-NSHDSACASA-N. The full InChI is InChI=1S/C21H18Cl2F5N5O4/c1-20(2,3)37-19(36)32-8-11(16(34)31(4)10-6-5-9(24)14(22)15(10)25)33(18(32)35)13-7-12(21(26,27)28)29-17(23)30-13/h5-7,11H,8H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 570.30 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 168966846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).