[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate

C28H27F3N8O6 — CID 146290495

IUPAC[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(OC(=O)NCC(F)(F)F)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
InChIInChI=1S/C28H27F3N8O6/c1-37-14-20(23(36-37)39-10-9-38(27(39)42)11-12-43-15-18-5-3-2-4-6-18)34-24(40)21-16-44-25(35-21)19-7-8-32-22(13-19)45-26(41)33-17-28(29,30)31/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,33,41)(H,34,40)
InChIKeyFZRAXVWSEWDVNB-UHFFFAOYSA-N
MW628.57 g/mol
LogP3.83
Rot. Bonds11

About [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate

[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 146290495) has the molecular formula C28H27F3N8O6 and a molecular weight of 628.57 g/mol. Its IUPAC name is [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID146290495
Molecular FormulaC28H27F3N8O6
Molecular Weight628.57 g/mol
Exact Mass628.20
IUPAC Name[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(OC(=O)NCC(F)(F)F)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
InChIInChI=1S/C28H27F3N8O6/c1-37-14-20(23(36-37)39-10-9-38(27(39)42)11-12-43-15-18-5-3-2-4-6-18)34-24(40)21-16-44-25(35-21)19-7-8-32-22(13-19)45-26(41)33-17-28(29,30)31/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,33,41)(H,34,40)
InChIKeyFZRAXVWSEWDVNB-UHFFFAOYSA-N
XLogP3.83
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate (CID 146290495) is [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate is Cn1cc(NC(=O)c2coc(-c3ccnc(OC(=O)NCC(F)(F)F)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1.
What is the InChIKey of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is FZRAXVWSEWDVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O6/c1-37-14-20(23(36-37)39-10-9-38(27(39)42)11-12-43-15-18-5-3-2-4-6-18)34-24(40)21-16-44-25(35-21)19-7-8-32-22(13-19)45-26(41)33-17-28(29,30)31/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,33,41)(H,34,40).
What are the key properties of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate?
[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 628.57 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 146290495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).