tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea

C22H31F3N6O4 — CID 172815499

IUPACtert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)OC(C)(C)C.NC(N)=O
InChIInChI=1S/C21H27F3N4O3.CH4N2O/c1-13(2)17(18-25-10-11-28(18)12-16(29)31-20(3,4)5)27-19(30)26-15-8-6-14(7-9-15)21(22,23)24;2-1(3)4/h6-11,13,17H,12H2,1-5H3,(H2,26,27,30);(H4,2,3,4)/t17-;/m0./s1
InChIKeySTEUFYRKSBPZES-LMOVPXPDSA-N
MW500.52 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea

tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea (PubChem CID 172815499) has the molecular formula C22H31F3N6O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea.

Molecular Properties

Compound Nametert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea
PubChem CID172815499
Molecular FormulaC22H31F3N6O4
Molecular Weight500.52 g/mol
Exact Mass500.24
IUPAC Nametert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)OC(C)(C)C.NC(N)=O
InChIInChI=1S/C21H27F3N4O3.CH4N2O/c1-13(2)17(18-25-10-11-28(18)12-16(29)31-20(3,4)5)27-19(30)26-15-8-6-14(7-9-15)21(22,23)24;2-1(3)4/h6-11,13,17H,12H2,1-5H3,(H2,26,27,30);(H4,2,3,4)/t17-;/m0./s1
InChIKeySTEUFYRKSBPZES-LMOVPXPDSA-N
XLogP3.79
TPSA154.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea?
The IUPAC name of tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea (CID 172815499) is tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea.
What is the SMILES notation for tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea?
The canonical SMILES for tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea is CC(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)OC(C)(C)C.NC(N)=O.
What is the InChIKey of tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea?
The InChIKey is STEUFYRKSBPZES-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H27F3N4O3.CH4N2O/c1-13(2)17(18-25-10-11-28(18)12-16(29)31-20(3,4)5)27-19(30)26-15-8-6-14(7-9-15)21(22,23)24;2-1(3)4/h6-11,13,17H,12H2,1-5H3,(H2,26,27,30);(H4,2,3,4)/t17-;/m0./s1.
What are the key properties of tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea?
tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea has a molecular weight of 500.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea is sourced from PubChem (CID 172815499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).