tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

C20H22BrF3N4O4 — CID 90200389

IUPACtert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22BrF3N4O4/c1-11(25-18(31)32-19(2,3)4)16(29)27-28-9-8-14(21)15(28)17(30)26-13-7-5-6-12(10-13)20(22,23)24/h5-11H,1-4H3,(H,25,31)(H,26,30)(H,27,29)
InChIKeyIPSPFBKZDDEXLU-UHFFFAOYSA-N
MW519.32 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 90200389) has the molecular formula C20H22BrF3N4O4 and a molecular weight of 519.32 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID90200389
Molecular FormulaC20H22BrF3N4O4
Molecular Weight519.32 g/mol
Exact Mass518.08
IUPAC Nametert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22BrF3N4O4/c1-11(25-18(31)32-19(2,3)4)16(29)27-28-9-8-14(21)15(28)17(30)26-13-7-5-6-12(10-13)20(22,23)24/h5-11H,1-4H3,(H,25,31)(H,26,30)(H,27,29)
InChIKeyIPSPFBKZDDEXLU-UHFFFAOYSA-N
XLogP4.51
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.32
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 90200405
[1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 70979094
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90200402
3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 87040115
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 90200389) is tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IPSPFBKZDDEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N4O4/c1-11(25-18(31)32-19(2,3)4)16(29)27-28-9-8-14(21)15(28)17(30)26-13-7-5-6-12(10-13)20(22,23)24/h5-11H,1-4H3,(H,25,31)(H,26,30)(H,27,29).
What are the key properties of tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 519.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90200389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).